SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_590-fab1b1b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_590-fab1b1b6/inputs/seq.fa: 2 curr_seq: _CUACAGCCUUGACAUCCCAGA_ curr_seq: _UCUGGGAUGUCAAGGCUGUAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUACAGCCUUGACAUCCCAGA chainId: B, chainSeq: UCUGGGAUGUCAAGGCUGUAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_590-fab1b1b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_590-fab1b1b6/inputs/seq.fa: 2 curr_seq: _CUACAGCCUUGACAUCCCAGA_ curr_seq: _UCUGGGAUGUCAAGGCUGUAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUACAGCCUUGACAUCCCAGA chainId: B, chainSeq: UCUGGGAUGUCAAGGCUGUAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_590-fab1b1b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_590-fab1b1b6/inputs/seq.fa: 2 curr_seq: _CUACAGCCUUGACAUCCCAGA_ curr_seq: _UCUGGGAUGUCAAGGCUGUAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUACAGCCUUGACAUCCCAGA chainId: B, chainSeq: UCUGGGAUGUCAAGGCUGUAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_590-fab1b1b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_590-fab1b1b6/inputs/seq.fa: 2 curr_seq: _CUACAGCCUUGACAUCCCAGA_ curr_seq: _UCUGGGAUGUCAAGGCUGUAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUACAGCCUUGACAUCCCAGA chainId: B, chainSeq: UCUGGGAUGUCAAGGCUGUAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_590-fab1b1b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_590-fab1b1b6/inputs/seq.fa: 2 curr_seq: _CUACAGCCUUGACAUCCCAGA_ curr_seq: _UCUGGGAUGUCAAGGCUGUAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUACAGCCUUGACAUCCCAGA chainId: B, chainSeq: UCUGGGAUGUCAAGGCUGUAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_590-fab1b1b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_590-fab1b1b6/inputs/seq.fa: 2 curr_seq: _CUACAGCCUUGACAUCCCAGA_ curr_seq: _UCUGGGAUGUCAAGGCUGUAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUACAGCCUUGACAUCCCAGA chainId: B, chainSeq: UCUGGGAUGUCAAGGCUGUAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_590-fab1b1b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_590-fab1b1b6/inputs/seq.fa: 2 curr_seq: _CUACAGCCUUGACAUCCCAGA_ curr_seq: _UCUGGGAUGUCAAGGCUGUAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUACAGCCUUGACAUCCCAGA chainId: B, chainSeq: UCUGGGAUGUCAAGGCUGUAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_590-fab1b1b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_590-fab1b1b6/inputs/seq.fa: 2 curr_seq: _CUACAGCCUUGACAUCCCAGA_ curr_seq: _UCUGGGAUGUCAAGGCUGUAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUACAGCCUUGACAUCCCAGA chainId: B, chainSeq: UCUGGGAUGUCAAGGCUGUAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_590-fab1b1b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_590-fab1b1b6/inputs/seq.fa: 2 curr_seq: _CUACAGCCUUGACAUCCCAGA_ curr_seq: _UCUGGGAUGUCAAGGCUGUAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUACAGCCUUGACAUCCCAGA chainId: B, chainSeq: UCUGGGAUGUCAAGGCUGUAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_590-fab1b1b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_590-fab1b1b6/inputs/seq.fa: 2 curr_seq: _CUACAGCCUUGACAUCCCAGA_ curr_seq: _UCUGGGAUGUCAAGGCUGUAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUACAGCCUUGACAUCCCAGA chainId: B, chainSeq: UCUGGGAUGUCAAGGCUGUAG 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: 649.925837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.925837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.929548 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 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: 754.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.986 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 649.925837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.925837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.929548 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 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: 754.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.986 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 649.925837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.925837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.929548 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 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: 754.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.986 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 649.925837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.925837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.929548 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 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: 754.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.986 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 649.925837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.925837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.929548 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 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: 754.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.986 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 649.925837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.925837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.929548 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 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: 754.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.986 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 649.925837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.925837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.929548 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 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: 754.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.986 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 649.925837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.925837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.929548 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 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: 754.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.986 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 649.925837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.925837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.929548 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 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: 754.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.986 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 649.925837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.925837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.929548 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 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: 754.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.986 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -342.391375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.391375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.475177 (E_RNA) where: Base-Base interactions energy: -250.513 where: short stacking energy: -81.368 Base-Backbone interact. energy: -0.449 local terms energy: -102.087570 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 9.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -362.994254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.994254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.408271 (E_RNA) where: Base-Base interactions energy: -268.676 where: short stacking energy: -86.627 Base-Backbone interact. energy: -0.408 local terms energy: -106.496683 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -21.120 Dist. restrs. and SS energy: 12.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -365.128766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.128766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.504783 (E_RNA) where: Base-Base interactions energy: -269.482 where: short stacking energy: -99.041 Base-Backbone interact. energy: -0.359 local terms energy: -113.640630 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -22.720 Dist. restrs. and SS energy: 16.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -364.441840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.441840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.882144 (E_RNA) where: Base-Base interactions energy: -256.087 where: short stacking energy: -91.035 Base-Backbone interact. energy: -0.128 local terms energy: -118.667238 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 10.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -298.260013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.260013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.575230 (E_RNA) where: Base-Base interactions energy: -205.493 where: short stacking energy: -78.006 Base-Backbone interact. energy: -0.182 local terms energy: -107.716782 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -18.986 Dist. restrs. and SS energy: 14.315 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -335.787841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.787841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.520015 (E_RNA) where: Base-Base interactions energy: -240.560 where: short stacking energy: -94.854 Base-Backbone interact. energy: -1.600 local terms energy: -118.316902 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 23.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -341.256264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.256264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.776680 (E_RNA) where: Base-Base interactions energy: -246.365 where: short stacking energy: -82.236 Base-Backbone interact. energy: -0.211 local terms energy: -107.200230 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -4.531 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 12.520 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -314.319129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.319129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.855171 (E_RNA) where: Base-Base interactions energy: -229.485 where: short stacking energy: -82.879 Base-Backbone interact. energy: -0.578 local terms energy: -103.227830 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 16.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.436 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -252.533100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.533100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.916439 (E_RNA) where: Base-Base interactions energy: -179.003 where: short stacking energy: -61.903 Base-Backbone interact. energy: -0.616 local terms energy: -91.297756 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 18.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -285.667560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.667560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.028299 (E_RNA) where: Base-Base interactions energy: -218.798 where: short stacking energy: -81.083 Base-Backbone interact. energy: -0.733 local terms energy: -86.807618 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 17.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -386.741610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.741610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.216766 (E_RNA) where: Base-Base interactions energy: -285.865 where: short stacking energy: -93.962 Base-Backbone interact. energy: 0.687 local terms energy: -107.038413 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -381.490623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.490623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.702259 (E_RNA) where: Base-Base interactions energy: -281.949 where: short stacking energy: -92.587 Base-Backbone interact. energy: -0.158 local terms energy: -114.005101 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -21.556 Dist. restrs. and SS energy: 14.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -403.884238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.884238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.205214 (E_RNA) where: Base-Base interactions energy: -297.336 where: short stacking energy: -96.382 Base-Backbone interact. energy: -1.163 local terms energy: -109.705624 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -25.018 Dist. restrs. and SS energy: 4.321 (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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -412.437596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.437596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.185787 (E_RNA) where: Base-Base interactions energy: -294.795 where: short stacking energy: -99.212 Base-Backbone interact. energy: -0.162 local terms energy: -125.600849 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 6.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -334.475081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.475081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.050389 (E_RNA) where: Base-Base interactions energy: -247.757 where: short stacking energy: -71.270 Base-Backbone interact. energy: -0.513 local terms energy: -100.040136 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 13.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -365.195713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.195713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.455641 (E_RNA) where: Base-Base interactions energy: -261.131 where: short stacking energy: -96.835 Base-Backbone interact. energy: 1.133 local terms energy: -119.705866 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 14.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -430.094775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.094775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.475989 (E_RNA) where: Base-Base interactions energy: -322.084 where: short stacking energy: -116.728 Base-Backbone interact. energy: -1.455 local terms energy: -121.207958 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -29.140 Dist. restrs. and SS energy: 14.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -411.843385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.843385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.372562 (E_RNA) where: Base-Base interactions energy: -303.355 where: short stacking energy: -118.001 Base-Backbone interact. energy: -1.051 local terms energy: -120.935716 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 12.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -388.319661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.319661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.272324 (E_RNA) where: Base-Base interactions energy: -300.287 where: short stacking energy: -99.566 Base-Backbone interact. energy: -0.389 local terms energy: -97.595856 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 9.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -324.011092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.011092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.858715 (E_RNA) where: Base-Base interactions energy: -241.784 where: short stacking energy: -99.901 Base-Backbone interact. energy: 1.650 local terms energy: -95.724219 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 11.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -416.931760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.931760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.093736 (E_RNA) where: Base-Base interactions energy: -298.815 where: short stacking energy: -102.425 Base-Backbone interact. energy: -0.909 local terms energy: -126.369680 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -22.723 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -395.823576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.823576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.259442 (E_RNA) where: Base-Base interactions energy: -293.326 where: short stacking energy: -87.136 Base-Backbone interact. energy: -0.614 local terms energy: -108.320266 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 6.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -436.638257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.638257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.984750 (E_RNA) where: Base-Base interactions energy: -332.223 where: short stacking energy: -102.053 Base-Backbone interact. energy: -0.187 local terms energy: -106.574750 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -21.770 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -455.859127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.859127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.800714 (E_RNA) where: Base-Base interactions energy: -346.934 where: short stacking energy: -108.093 Base-Backbone interact. energy: -0.879 local terms energy: -110.988061 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -28.331 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: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -407.773835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.773835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.709179 (E_RNA) where: Base-Base interactions energy: -306.998 where: short stacking energy: -92.223 Base-Backbone interact. energy: -0.696 local terms energy: -104.015739 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -397.102061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.102061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.769324 (E_RNA) where: Base-Base interactions energy: -281.249 where: short stacking energy: -89.938 Base-Backbone interact. energy: -0.567 local terms energy: -121.667213 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -428.827513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.827513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.421268 (E_RNA) where: Base-Base interactions energy: -319.075 where: short stacking energy: -114.957 Base-Backbone interact. energy: -0.444 local terms energy: -124.220804 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 13.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -417.658389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.658389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.641802 (E_RNA) where: Base-Base interactions energy: -311.468 where: short stacking energy: -105.495 Base-Backbone interact. energy: -0.352 local terms energy: -114.168321 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -417.815548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.815548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.165205 (E_RNA) where: Base-Base interactions energy: -302.935 where: short stacking energy: -107.447 Base-Backbone interact. energy: -0.441 local terms energy: -118.789220 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -366.357640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.357640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.588832 (E_RNA) where: Base-Base interactions energy: -276.994 where: short stacking energy: -98.922 Base-Backbone interact. energy: -0.479 local terms energy: -101.582413 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -25.935 Dist. restrs. and SS energy: 12.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -412.099538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.099538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.953542 (E_RNA) where: Base-Base interactions energy: -299.942 where: short stacking energy: -90.428 Base-Backbone interact. energy: -0.378 local terms energy: -116.715843 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -23.693 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -455.849559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.849559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.623459 (E_RNA) where: Base-Base interactions energy: -334.031 where: short stacking energy: -103.746 Base-Backbone interact. energy: -0.043 local terms energy: -124.549186 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 2.774 (S_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: 5 Temperature: 1.000000 Total energy: -415.864424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.864424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.217615 (E_RNA) where: Base-Base interactions energy: -320.483 where: short stacking energy: -100.007 Base-Backbone interact. energy: 0.208 local terms energy: -100.388258 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -448.118102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.118102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.767412 (E_RNA) where: Base-Base interactions energy: -335.797 where: short stacking energy: -112.167 Base-Backbone interact. energy: -0.417 local terms energy: -116.125145 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -422.484619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.484619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.485121 (E_RNA) where: Base-Base interactions energy: -315.636 where: short stacking energy: -110.711 Base-Backbone interact. energy: 0.026 local terms energy: -117.874590 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 11.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -458.397858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.397858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.651944 (E_RNA) where: Base-Base interactions energy: -347.608 where: short stacking energy: -119.826 Base-Backbone interact. energy: -0.156 local terms energy: -114.991396 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -412.163112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.163112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.802942 (E_RNA) where: Base-Base interactions energy: -309.021 where: short stacking energy: -110.349 Base-Backbone interact. energy: -0.521 local terms energy: -108.260933 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 5.640 (S_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: 5 Temperature: 1.250000 Total energy: -433.966279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.966279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.030041 (E_RNA) where: Base-Base interactions energy: -331.939 where: short stacking energy: -122.236 Base-Backbone interact. energy: -0.090 local terms energy: -109.133619 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.132 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -385.892238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.892238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.804796 (E_RNA) where: Base-Base interactions energy: -298.154 where: short stacking energy: -112.147 Base-Backbone interact. energy: -0.686 local terms energy: -92.965591 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -381.413590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.413590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.869942 (E_RNA) where: Base-Base interactions energy: -286.267 where: short stacking energy: -96.988 Base-Backbone interact. energy: -1.279 local terms energy: -106.025099 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 11.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -472.649835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.649835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.272255 (E_RNA) where: Base-Base interactions energy: -350.704 where: short stacking energy: -118.940 Base-Backbone interact. energy: -0.007 local terms energy: -125.560677 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -26.708 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: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -428.728901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.728901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.706723 (E_RNA) where: Base-Base interactions energy: -317.075 where: short stacking energy: -94.097 Base-Backbone interact. energy: -0.035 local terms energy: -118.596320 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 6.978 (S_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: 6 Temperature: 1.000000 Total energy: -450.641016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.641016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.411017 (E_RNA) where: Base-Base interactions energy: -341.307 where: short stacking energy: -104.309 Base-Backbone interact. energy: -0.211 local terms energy: -114.212091 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.319 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -427.518166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.518166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.813335 (E_RNA) where: Base-Base interactions energy: -333.814 where: short stacking energy: -109.446 Base-Backbone interact. energy: -0.706 local terms energy: -98.216679 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -20.106 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -476.948798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.948798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.981028 (E_RNA) where: Base-Base interactions energy: -353.111 where: short stacking energy: -123.630 Base-Backbone interact. energy: -0.090 local terms energy: -127.485685 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -428.986242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.986242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.194456 (E_RNA) where: Base-Base interactions energy: -311.334 where: short stacking energy: -99.240 Base-Backbone interact. energy: -0.032 local terms energy: -122.828128 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -437.914463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.914463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.119291 (E_RNA) where: Base-Base interactions energy: -328.796 where: short stacking energy: -113.722 Base-Backbone interact. energy: -0.245 local terms energy: -115.987936 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.910 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -398.250704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.250704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.215824 (E_RNA) where: Base-Base interactions energy: -315.338 where: short stacking energy: -113.704 Base-Backbone interact. energy: -0.870 local terms energy: -97.585881 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -28.030 Dist. restrs. and SS energy: 14.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -422.243704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.243704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.323941 (E_RNA) where: Base-Base interactions energy: -326.619 where: short stacking energy: -121.138 Base-Backbone interact. energy: -0.986 local terms energy: -107.719181 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 13.080 (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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -389.038239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.038239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.610475 (E_RNA) where: Base-Base interactions energy: -297.886 where: short stacking energy: -115.258 Base-Backbone interact. energy: -0.219 local terms energy: -99.505856 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -10.205 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 8.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -475.609529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.609529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.348110 (E_RNA) where: Base-Base interactions energy: -353.275 where: short stacking energy: -110.247 Base-Backbone interact. energy: -0.002 local terms energy: -125.070893 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -26.649 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -468.236368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.236368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.739755 (E_RNA) where: Base-Base interactions energy: -352.251 where: short stacking energy: -121.787 Base-Backbone interact. energy: -0.531 local terms energy: -120.957870 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 5.503 (S_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: 7 Temperature: 1.000000 Total energy: -424.608969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.608969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.225763 (E_RNA) where: Base-Base interactions energy: -314.698 where: short stacking energy: -109.229 Base-Backbone interact. energy: -0.029 local terms energy: -120.499020 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 10.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -483.972325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.972325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.625366 (E_RNA) where: Base-Base interactions energy: -363.756 where: short stacking energy: -135.551 Base-Backbone interact. energy: -0.380 local terms energy: -130.846972 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 9.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -409.907526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.907526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.385083 (E_RNA) where: Base-Base interactions energy: -306.263 where: short stacking energy: -102.662 Base-Backbone interact. energy: -0.599 local terms energy: -110.382017 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -453.183856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.183856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.634643 (E_RNA) where: Base-Base interactions energy: -330.193 where: short stacking energy: -118.202 Base-Backbone interact. energy: -1.171 local terms energy: -129.270215 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -436.900582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.900582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.145456 (E_RNA) where: Base-Base interactions energy: -325.303 where: short stacking energy: -114.668 Base-Backbone interact. energy: -0.443 local terms energy: -115.410194 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -30.371 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -433.018075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.018075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.774031 (E_RNA) where: Base-Base interactions energy: -339.425 where: short stacking energy: -114.272 Base-Backbone interact. energy: 0.860 local terms energy: -97.208875 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -5.524 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -409.294749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.294749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.787697 (E_RNA) where: Base-Base interactions energy: -302.373 where: short stacking energy: -104.991 Base-Backbone interact. energy: -0.198 local terms energy: -110.216262 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -27.784 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: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -397.156450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.156450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.806837 (E_RNA) where: Base-Base interactions energy: -289.609 where: short stacking energy: -110.127 Base-Backbone interact. energy: -0.327 local terms energy: -119.870386 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 12.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -493.535406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.535406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.427840 (E_RNA) where: Base-Base interactions energy: -365.561 where: short stacking energy: -117.041 Base-Backbone interact. energy: -0.066 local terms energy: -130.800380 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -464.328027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.328027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.324833 (E_RNA) where: Base-Base interactions energy: -341.271 where: short stacking energy: -117.023 Base-Backbone interact. energy: -0.523 local terms energy: -126.531131 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -27.385 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -494.379071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.379071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.487815 (E_RNA) where: Base-Base interactions energy: -359.404 where: short stacking energy: -131.693 Base-Backbone interact. energy: -0.782 local terms energy: -141.301463 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 7.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -404.602010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.602010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.368400 (E_RNA) where: Base-Base interactions energy: -306.302 where: short stacking energy: -104.723 Base-Backbone interact. energy: -0.315 local terms energy: -106.751535 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 8.766 (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: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -451.959586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.959586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.048074 (E_RNA) where: Base-Base interactions energy: -331.429 where: short stacking energy: -125.027 Base-Backbone interact. energy: 0.717 local terms energy: -130.336020 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 9.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -432.723902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.723902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.046104 (E_RNA) where: Base-Base interactions energy: -318.834 where: short stacking energy: -112.989 Base-Backbone interact. energy: 1.168 local terms energy: -121.179397 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.799 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -447.077686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.077686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.988957 (E_RNA) where: Base-Base interactions energy: -326.922 where: short stacking energy: -127.546 Base-Backbone interact. energy: -0.609 local terms energy: -128.474094 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 8.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -432.638239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.638239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.419982 (E_RNA) where: Base-Base interactions energy: -318.248 where: short stacking energy: -100.587 Base-Backbone interact. energy: -0.059 local terms energy: -117.211281 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -31.799 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -432.770705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.770705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.524371 (E_RNA) where: Base-Base interactions energy: -320.788 where: short stacking energy: -131.204 Base-Backbone interact. energy: -0.856 local terms energy: -122.880098 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 11.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -396.421984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.421984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.963989 (E_RNA) where: Base-Base interactions energy: -294.710 where: short stacking energy: -113.411 Base-Backbone interact. energy: -0.220 local terms energy: -108.033888 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 6.542 (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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -491.580553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.580553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.599061 (E_RNA) where: Base-Base interactions energy: -359.550 where: short stacking energy: -115.401 Base-Backbone interact. energy: -1.074 local terms energy: -132.974905 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -29.896 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -509.045010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.045010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.532359 (E_RNA) where: Base-Base interactions energy: -380.296 where: short stacking energy: -142.865 Base-Backbone interact. energy: -0.266 local terms energy: -132.970412 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 4.487 (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: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -470.258315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.258315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.313411 (E_RNA) where: Base-Base interactions energy: -349.740 where: short stacking energy: -129.455 Base-Backbone interact. energy: -0.308 local terms energy: -126.657805 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -464.810914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.810914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.946754 (E_RNA) where: Base-Base interactions energy: -346.052 where: short stacking energy: -140.107 Base-Backbone interact. energy: -0.788 local terms energy: -133.107333 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 15.136 (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: 9 Temperature: 1.100000 Total energy: -408.643065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.643065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.729893 (E_RNA) where: Base-Base interactions energy: -306.618 where: short stacking energy: -95.997 Base-Backbone interact. energy: -0.218 local terms energy: -108.894330 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: 7.087 (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: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -475.278593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.278593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.895684 (E_RNA) where: Base-Base interactions energy: -351.915 where: short stacking energy: -123.357 Base-Backbone interact. energy: -0.041 local terms energy: -123.939308 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -435.820064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.820064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.569538 (E_RNA) where: Base-Base interactions energy: -324.316 where: short stacking energy: -110.259 Base-Backbone interact. energy: 0.826 local terms energy: -115.079158 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -27.231 Dist. restrs. and SS energy: 2.749 (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: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -446.080704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.080704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.068110 (E_RNA) where: Base-Base interactions energy: -333.507 where: short stacking energy: -116.265 Base-Backbone interact. energy: -0.531 local terms energy: -118.682484 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -409.074610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.074610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.554839 (E_RNA) where: Base-Base interactions energy: -315.265 where: short stacking energy: -111.040 Base-Backbone interact. energy: 0.227 local terms energy: -102.010707 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -422.140702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.140702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.495314 (E_RNA) where: Base-Base interactions energy: -317.850 where: short stacking energy: -114.907 Base-Backbone interact. energy: -0.011 local terms energy: -109.633621 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -513.075942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.075942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.233822 (E_RNA) where: Base-Base interactions energy: -377.397 where: short stacking energy: -135.349 Base-Backbone interact. energy: -0.194 local terms energy: -141.641987 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 6.158 (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: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -487.744710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.744710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.625603 (E_RNA) where: Base-Base interactions energy: -361.889 where: short stacking energy: -122.311 Base-Backbone interact. energy: -0.674 local terms energy: -130.062893 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -29.938 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: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -465.452968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.452968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.396203 (E_RNA) where: Base-Base interactions energy: -346.676 where: short stacking energy: -129.864 Base-Backbone interact. energy: -1.019 local terms energy: -127.700739 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 9.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -472.052086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.052086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.479670 (E_RNA) where: Base-Base interactions energy: -350.890 where: short stacking energy: -127.597 Base-Backbone interact. energy: -0.038 local terms energy: -125.551787 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 4.428 (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: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -495.189203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.189203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.236428 (E_RNA) where: Base-Base interactions energy: -368.433 where: short stacking energy: -140.237 Base-Backbone interact. energy: -0.503 local terms energy: -136.212844 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 9.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -380.053886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.053886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.781591 (E_RNA) where: Base-Base interactions energy: -306.334 where: short stacking energy: -102.991 Base-Backbone interact. energy: -0.049 local terms energy: -79.398613 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -464.456471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.456471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.562211 (E_RNA) where: Base-Base interactions energy: -344.607 where: short stacking energy: -129.521 Base-Backbone interact. energy: 0.129 local terms energy: -130.817390 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 8.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.734 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -422.700941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.700941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.154805 (E_RNA) where: Base-Base interactions energy: -319.930 where: short stacking energy: -105.829 Base-Backbone interact. energy: -0.429 local terms energy: -111.796101 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -5.460 tors. eta vs tors. theta energy: -25.077 Dist. restrs. and SS energy: 9.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -451.354390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.354390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.169606 (E_RNA) where: Base-Base interactions energy: -330.635 where: short stacking energy: -129.469 Base-Backbone interact. energy: -0.002 local terms energy: -125.532618 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -421.022417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.022417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.532601 (E_RNA) where: Base-Base interactions energy: -303.619 where: short stacking energy: -110.895 Base-Backbone interact. energy: -0.188 local terms energy: -125.264856 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -528.940639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.940639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.919921 (E_RNA) where: Base-Base interactions energy: -390.987 where: short stacking energy: -139.025 Base-Backbone interact. energy: -1.143 local terms energy: -143.790620 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 6.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -488.729945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.729945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.804432 (E_RNA) where: Base-Base interactions energy: -357.815 where: short stacking energy: -125.532 Base-Backbone interact. energy: -0.336 local terms energy: -134.653465 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -466.612268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.612268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.888673 (E_RNA) where: Base-Base interactions energy: -350.376 where: short stacking energy: -131.297 Base-Backbone interact. energy: -0.649 local terms energy: -124.863454 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: 9.276 (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: 11 Temperature: 1.050000 Total energy: -496.641922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.641922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.955537 (E_RNA) where: Base-Base interactions energy: -358.817 where: short stacking energy: -134.114 Base-Backbone interact. energy: -1.199 local terms energy: -144.765915 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -462.524222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.524222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.698714 (E_RNA) where: Base-Base interactions energy: -331.511 where: short stacking energy: -120.793 Base-Backbone interact. energy: -1.109 local terms energy: -134.078661 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -462.889951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.889951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.256148 (E_RNA) where: Base-Base interactions energy: -344.543 where: short stacking energy: -131.726 Base-Backbone interact. energy: -0.460 local terms energy: -130.252970 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 12.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -378.105639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.105639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.398311 (E_RNA) where: Base-Base interactions energy: -280.874 where: short stacking energy: -105.747 Base-Backbone interact. energy: -0.056 local terms energy: -104.468147 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -474.769374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.769374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.621071 (E_RNA) where: Base-Base interactions energy: -385.323 where: short stacking energy: -141.139 Base-Backbone interact. energy: -0.218 local terms energy: -94.079883 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -32.358 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: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -438.853671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.853671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.483790 (E_RNA) where: Base-Base interactions energy: -341.607 where: short stacking energy: -116.674 Base-Backbone interact. energy: -0.005 local terms energy: -97.872231 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -24.701 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: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -425.337957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.337957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.250472 (E_RNA) where: Base-Base interactions energy: -312.378 where: short stacking energy: -106.215 Base-Backbone interact. energy: -0.026 local terms energy: -118.846776 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 5.913 (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: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -535.115114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.115114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.859860 (E_RNA) where: Base-Base interactions energy: -391.565 where: short stacking energy: -141.857 Base-Backbone interact. energy: -0.289 local terms energy: -149.006058 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 5.745 (S_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: 12 Temperature: 0.950000 Total energy: -488.571999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.571999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.244405 (E_RNA) where: Base-Base interactions energy: -354.426 where: short stacking energy: -121.529 Base-Backbone interact. energy: 0.618 local terms energy: -138.435957 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -509.799412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.799412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.214053 (E_RNA) where: Base-Base interactions energy: -377.281 where: short stacking energy: -145.631 Base-Backbone interact. energy: -0.548 local terms energy: -138.711831 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 6.415 (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: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -494.836007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.836007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.028092 (E_RNA) where: Base-Base interactions energy: -368.918 where: short stacking energy: -135.081 Base-Backbone interact. energy: -0.097 local terms energy: -135.012961 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -34.354 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: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -467.159550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.159550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.434393 (E_RNA) where: Base-Base interactions energy: -336.703 where: short stacking energy: -121.239 Base-Backbone interact. energy: -0.781 local terms energy: -140.192643 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 10.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -453.083892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.083892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.437556 (E_RNA) where: Base-Base interactions energy: -344.081 where: short stacking energy: -131.067 Base-Backbone interact. energy: -0.257 local terms energy: -114.099469 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -499.423959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.423959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.241055 (E_RNA) where: Base-Base interactions energy: -370.953 where: short stacking energy: -136.706 Base-Backbone interact. energy: -0.005 local terms energy: -130.283214 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -37.325 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: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -371.775966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.775966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.420057 (E_RNA) where: Base-Base interactions energy: -278.669 where: short stacking energy: -99.022 Base-Backbone interact. energy: 0.022 local terms energy: -102.772583 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 9.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -415.014498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.014498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.507078 (E_RNA) where: Base-Base interactions energy: -311.018 where: short stacking energy: -104.743 Base-Backbone interact. energy: 0.338 local terms energy: -113.562563 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.735 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -429.374831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.374831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.549564 (E_RNA) where: Base-Base interactions energy: -328.304 where: short stacking energy: -122.125 Base-Backbone interact. energy: -0.491 local terms energy: -102.754462 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -31.017 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -535.047684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.047684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.848763 (E_RNA) where: Base-Base interactions energy: -392.792 where: short stacking energy: -142.474 Base-Backbone interact. energy: -0.615 local terms energy: -149.442317 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 7.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -521.298611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.298611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.427089 (E_RNA) where: Base-Base interactions energy: -379.895 where: short stacking energy: -141.832 Base-Backbone interact. energy: 0.165 local terms energy: -146.696621 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 5.128 (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: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -490.483898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.483898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.316782 (E_RNA) where: Base-Base interactions energy: -363.959 where: short stacking energy: -132.125 Base-Backbone interact. energy: 1.187 local terms energy: -131.544631 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -474.191177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.191177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.735515 (E_RNA) where: Base-Base interactions energy: -342.909 where: short stacking energy: -125.809 Base-Backbone interact. energy: -0.863 local terms energy: -139.963585 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 9.544 (S_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: 13 Temperature: 1.100000 Total energy: -534.209274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.209274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.734089 (E_RNA) where: Base-Base interactions energy: -391.702 where: short stacking energy: -147.753 Base-Backbone interact. energy: -0.139 local terms energy: -143.893935 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -42.321 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -543.707357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.707357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.296712 (E_RNA) where: Base-Base interactions energy: -404.888 where: short stacking energy: -148.415 Base-Backbone interact. energy: 0.104 local terms energy: -139.513324 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -41.464 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: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -456.171510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.171510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.108820 (E_RNA) where: Base-Base interactions energy: -337.615 where: short stacking energy: -124.158 Base-Backbone interact. energy: -0.182 local terms energy: -124.312016 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -435.576100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.576100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.565201 (E_RNA) where: Base-Base interactions energy: -329.493 where: short stacking energy: -113.783 Base-Backbone interact. energy: -0.083 local terms energy: -110.721973 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -28.181 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -384.925003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.925003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.883525 (E_RNA) where: Base-Base interactions energy: -294.517 where: short stacking energy: -100.821 Base-Backbone interact. energy: -0.494 local terms energy: -94.871978 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 4.959 (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: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -431.936464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.936464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.370160 (E_RNA) where: Base-Base interactions energy: -328.218 where: short stacking energy: -110.796 Base-Backbone interact. energy: 5.258 local terms energy: -113.410231 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 4.434 (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: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -538.331808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.331808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.574716 (E_RNA) where: Base-Base interactions energy: -405.172 where: short stacking energy: -152.794 Base-Backbone interact. energy: -0.152 local terms energy: -139.393355 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -513.166386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.166386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.363092 (E_RNA) where: Base-Base interactions energy: -383.163 where: short stacking energy: -144.736 Base-Backbone interact. energy: 5.502 local terms energy: -143.702660 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 8.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -505.587454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.587454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.122097 (E_RNA) where: Base-Base interactions energy: -385.732 where: short stacking energy: -143.060 Base-Backbone interact. energy: -1.731 local terms energy: -124.659204 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -488.890447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.890447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.812271 (E_RNA) where: Base-Base interactions energy: -364.355 where: short stacking energy: -123.082 Base-Backbone interact. energy: 0.078 local terms energy: -126.534987 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 1.922 (S_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: 14 Temperature: 1.100000 Total energy: -570.934905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.934905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.557432 (E_RNA) where: Base-Base interactions energy: -419.337 where: short stacking energy: -160.389 Base-Backbone interact. energy: -0.183 local terms energy: -152.038217 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -534.404435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.404435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.793493 (E_RNA) where: Base-Base interactions energy: -393.459 where: short stacking energy: -149.437 Base-Backbone interact. energy: -0.210 local terms energy: -141.124619 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -456.398849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.398849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.186052 (E_RNA) where: Base-Base interactions energy: -332.762 where: short stacking energy: -119.500 Base-Backbone interact. energy: 0.188 local terms energy: -128.611659 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -442.010259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.010259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.280749 (E_RNA) where: Base-Base interactions energy: -337.269 where: short stacking energy: -116.578 Base-Backbone interact. energy: 2.252 local terms energy: -113.668744 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -437.269199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.269199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.360653 (E_RNA) where: Base-Base interactions energy: -339.879 where: short stacking energy: -125.978 Base-Backbone interact. energy: 6.538 local terms energy: -108.018983 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 4.091 (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: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -403.611548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.611548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.439171 (E_RNA) where: Base-Base interactions energy: -293.757 where: short stacking energy: -108.859 Base-Backbone interact. energy: -0.060 local terms energy: -115.621485 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: 5.828 (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: 15 Temperature: 0.900000 Total energy: -533.882350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.882350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.340160 (E_RNA) where: Base-Base interactions energy: -401.774 where: short stacking energy: -150.383 Base-Backbone interact. energy: -0.265 local terms energy: -138.301000 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -504.800581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.800581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.509546 (E_RNA) where: Base-Base interactions energy: -381.960 where: short stacking energy: -137.984 Base-Backbone interact. energy: -0.844 local terms energy: -128.704870 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 6.709 (S_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: 15 Temperature: 1.000000 Total energy: -503.892352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.892352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.316301 (E_RNA) where: Base-Base interactions energy: -378.780 where: short stacking energy: -139.070 Base-Backbone interact. energy: -0.528 local terms energy: -133.008053 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 8.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -588.499398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.499398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.764550 (E_RNA) where: Base-Base interactions energy: -434.961 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.165 local terms energy: -153.638481 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -473.973084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.973084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.573050 (E_RNA) where: Base-Base interactions energy: -345.025 where: short stacking energy: -119.744 Base-Backbone interact. energy: 0.438 local terms energy: -131.986013 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -30.985 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -558.097341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.097341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.365900 (E_RNA) where: Base-Base interactions energy: -405.807 where: short stacking energy: -151.196 Base-Backbone interact. energy: -0.576 local terms energy: -151.982762 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -46.938 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: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -490.152705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.152705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.706905 (E_RNA) where: Base-Base interactions energy: -369.085 where: short stacking energy: -135.105 Base-Backbone interact. energy: 0.478 local terms energy: -125.099715 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -504.055670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.055670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.020392 (E_RNA) where: Base-Base interactions energy: -375.359 where: short stacking energy: -140.731 Base-Backbone interact. energy: -0.051 local terms energy: -129.610089 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -39.976 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: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -437.454654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.454654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.770878 (E_RNA) where: Base-Base interactions energy: -325.326 where: short stacking energy: -114.276 Base-Backbone interact. energy: -0.134 local terms energy: -116.311481 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -446.398106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.398106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.383452 (E_RNA) where: Base-Base interactions energy: -335.067 where: short stacking energy: -122.174 Base-Backbone interact. energy: -0.756 local terms energy: -118.561060 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -528.770561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.770561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.376897 (E_RNA) where: Base-Base interactions energy: -388.233 where: short stacking energy: -150.359 Base-Backbone interact. energy: -0.087 local terms energy: -146.057350 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -491.758202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.758202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.566101 (E_RNA) where: Base-Base interactions energy: -360.150 where: short stacking energy: -129.455 Base-Backbone interact. energy: -0.298 local terms energy: -136.118337 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 4.808 (S_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: 16 Temperature: 1.000000 Total energy: -586.816537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.816537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.140294 (E_RNA) where: Base-Base interactions energy: -426.110 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.000 local terms energy: -161.029677 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -506.827200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.827200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.438539 (E_RNA) where: Base-Base interactions energy: -385.548 where: short stacking energy: -142.158 Base-Backbone interact. energy: -0.997 local terms energy: -128.894012 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 8.611 (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: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -564.534084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.534084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.090979 (E_RNA) where: Base-Base interactions energy: -418.963 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.302 local terms energy: -145.825331 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -48.273 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: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -474.455234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.455234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.650138 (E_RNA) where: Base-Base interactions energy: -344.879 where: short stacking energy: -115.125 Base-Backbone interact. energy: 1.362 local terms energy: -135.133423 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -514.106655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.106655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.240872 (E_RNA) where: Base-Base interactions energy: -387.226 where: short stacking energy: -147.459 Base-Backbone interact. energy: 0.293 local terms energy: -128.308177 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -476.554943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.554943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.357657 (E_RNA) where: Base-Base interactions energy: -348.241 where: short stacking energy: -128.005 Base-Backbone interact. energy: 0.503 local terms energy: -135.618851 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -466.997651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.997651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.499119 (E_RNA) where: Base-Base interactions energy: -358.154 where: short stacking energy: -129.200 Base-Backbone interact. energy: 0.197 local terms energy: -112.542585 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -433.081257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.081257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.127508 (E_RNA) where: Base-Base interactions energy: -325.044 where: short stacking energy: -125.451 Base-Backbone interact. energy: -0.204 local terms energy: -117.878738 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -30.439 Dist. restrs. and SS energy: 10.046 (S_DIST_RNA) chem. 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: -522.175231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.175231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.828175 (E_RNA) where: Base-Base interactions energy: -380.069 where: short stacking energy: -133.525 Base-Backbone interact. energy: 0.040 local terms energy: -143.799769 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -37.801 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: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -595.820239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.820239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.854467 (E_RNA) where: Base-Base interactions energy: -442.381 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.001 local terms energy: -153.472624 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -47.025 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: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -503.904992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.904992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.784256 (E_RNA) where: Base-Base interactions energy: -368.825 where: short stacking energy: -138.021 Base-Backbone interact. energy: 0.096 local terms energy: -141.055429 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -575.923990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.923990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.593691 (E_RNA) where: Base-Base interactions energy: -423.332 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.214 local terms energy: -153.047451 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -496.602206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.602206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.392200 (E_RNA) where: Base-Base interactions energy: -366.897 where: short stacking energy: -133.477 Base-Backbone interact. energy: -0.959 local terms energy: -136.536640 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 7.790 (S_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: 17 Temperature: 1.150000 Total energy: -533.411386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.411386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.944345 (E_RNA) where: Base-Base interactions energy: -404.079 where: short stacking energy: -153.508 Base-Backbone interact. energy: 1.229 local terms energy: -132.094749 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -464.408426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.408426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.207458 (E_RNA) where: Base-Base interactions energy: -337.723 where: short stacking energy: -130.768 Base-Backbone interact. energy: -0.575 local terms energy: -131.908885 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 5.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -512.877732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.877732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.892270 (E_RNA) where: Base-Base interactions energy: -377.566 where: short stacking energy: -141.874 Base-Backbone interact. energy: 0.654 local terms energy: -138.980235 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -480.798350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.798350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.233379 (E_RNA) where: Base-Base interactions energy: -361.430 where: short stacking energy: -139.860 Base-Backbone interact. energy: -0.156 local terms energy: -126.647410 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: 7.435 (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: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -435.606991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.606991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.147414 (E_RNA) where: Base-Base interactions energy: -319.515 where: short stacking energy: -120.744 Base-Backbone interact. energy: 1.542 local terms energy: -124.174946 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -602.510384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.510384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.486352 (E_RNA) where: Base-Base interactions energy: -433.896 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.164 local terms energy: -169.426179 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -526.227075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.227075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.444664 (E_RNA) where: Base-Base interactions energy: -383.427 where: short stacking energy: -143.902 Base-Backbone interact. energy: -0.024 local terms energy: -144.993971 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -579.507484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.507484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.976326 (E_RNA) where: Base-Base interactions energy: -436.572 where: short stacking energy: -172.470 Base-Backbone interact. energy: -0.055 local terms energy: -143.350004 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -46.911 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: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -481.816777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.816777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.758476 (E_RNA) where: Base-Base interactions energy: -351.410 where: short stacking energy: -131.429 Base-Backbone interact. energy: -0.283 local terms energy: -138.065059 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 7.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -533.744071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.744071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.919240 (E_RNA) where: Base-Base interactions energy: -396.367 where: short stacking energy: -142.841 Base-Backbone interact. energy: 8.029 local terms energy: -147.581219 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -485.614250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.614250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.487416 (E_RNA) where: Base-Base interactions energy: -356.421 where: short stacking energy: -131.651 Base-Backbone interact. energy: -0.723 local terms energy: -134.343689 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -504.385612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.385612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.107988 (E_RNA) where: Base-Base interactions energy: -375.168 where: short stacking energy: -131.730 Base-Backbone interact. energy: 3.542 local terms energy: -137.481635 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -435.390665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.390665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.178777 (E_RNA) where: Base-Base interactions energy: -329.404 where: short stacking energy: -111.071 Base-Backbone interact. energy: 6.748 local terms energy: -118.523358 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -486.253576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.253576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.957090 (E_RNA) where: Base-Base interactions energy: -366.777 where: short stacking energy: -140.277 Base-Backbone interact. energy: -0.090 local terms energy: -122.090218 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -437.909879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.909879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.636043 (E_RNA) where: Base-Base interactions energy: -329.313 where: short stacking energy: -118.766 Base-Backbone interact. energy: -0.287 local terms energy: -110.035933 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -29.610 Dist. restrs. and SS energy: 1.726 (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: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -596.725112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.725112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.235876 (E_RNA) where: Base-Base interactions energy: -427.724 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.001 local terms energy: -169.510097 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -583.644492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.644492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.975752 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.085 local terms energy: -152.787104 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -48.245 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: 19 Temperature: 1.000000 Total energy: -521.383779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.383779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.506657 (E_RNA) where: Base-Base interactions energy: -379.197 where: short stacking energy: -132.999 Base-Backbone interact. energy: -0.015 local terms energy: -143.689861 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -538.954575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.954575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.956003 (E_RNA) where: Base-Base interactions energy: -397.962 where: short stacking energy: -145.576 Base-Backbone interact. energy: 0.561 local terms energy: -142.555555 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -477.202033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.202033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.167398 (E_RNA) where: Base-Base interactions energy: -361.722 where: short stacking energy: -131.815 Base-Backbone interact. energy: -0.249 local terms energy: -120.196800 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -31.951 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -504.280633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.280633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.693869 (E_RNA) where: Base-Base interactions energy: -374.246 where: short stacking energy: -137.269 Base-Backbone interact. energy: 0.201 local terms energy: -133.649536 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -487.855008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.855008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.886366 (E_RNA) where: Base-Base interactions energy: -364.696 where: short stacking energy: -131.716 Base-Backbone interact. energy: -0.899 local terms energy: -129.291639 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -485.478177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.478177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.783786 (E_RNA) where: Base-Base interactions energy: -365.365 where: short stacking energy: -139.788 Base-Backbone interact. energy: -0.439 local terms energy: -125.980116 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -41.468 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: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -429.331281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.331281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.269832 (E_RNA) where: Base-Base interactions energy: -319.702 where: short stacking energy: -111.466 Base-Backbone interact. energy: 2.546 local terms energy: -117.114268 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -418.478724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.478724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.023974 (E_RNA) where: Base-Base interactions energy: -319.949 where: short stacking energy: -109.440 Base-Backbone interact. energy: 3.085 local terms energy: -107.159475 where: bonds (distance) C4'-P energy: -9.790 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -585.098615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.098615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.169243 (E_RNA) where: Base-Base interactions energy: -432.055 where: short stacking energy: -161.500 Base-Backbone interact. energy: 0.188 local terms energy: -153.301521 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -47.907 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: 20 Temperature: 0.950000 Total energy: -597.117195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.117195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.453097 (E_RNA) where: Base-Base interactions energy: -434.554 where: short stacking energy: -166.875 Base-Backbone interact. energy: -0.011 local terms energy: -162.887639 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -550.464287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.464287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.062783 (E_RNA) where: Base-Base interactions energy: -410.957 where: short stacking energy: -151.553 Base-Backbone interact. energy: -1.184 local terms energy: -138.920969 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -513.317208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.317208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.858343 (E_RNA) where: Base-Base interactions energy: -380.337 where: short stacking energy: -139.436 Base-Backbone interact. energy: 0.772 local terms energy: -137.292821 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -515.360560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.360560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.544729 (E_RNA) where: Base-Base interactions energy: -375.601 where: short stacking energy: -143.349 Base-Backbone interact. energy: -0.118 local terms energy: -142.825029 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -476.206005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.206005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.717224 (E_RNA) where: Base-Base interactions energy: -366.305 where: short stacking energy: -128.236 Base-Backbone interact. energy: 1.670 local terms energy: -114.081546 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -31.064 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: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -494.118734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.118734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.569786 (E_RNA) where: Base-Base interactions energy: -378.326 where: short stacking energy: -137.693 Base-Backbone interact. energy: -0.629 local terms energy: -125.614104 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 10.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -479.910197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.910197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.574191 (E_RNA) where: Base-Base interactions energy: -356.285 where: short stacking energy: -134.583 Base-Backbone interact. energy: 2.308 local terms energy: -129.596553 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -437.977369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.977369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.588302 (E_RNA) where: Base-Base interactions energy: -313.696 where: short stacking energy: -128.608 Base-Backbone interact. energy: 4.838 local terms energy: -134.730433 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -410.210604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.210604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.297730 (E_RNA) where: Base-Base interactions energy: -300.015 where: short stacking energy: -100.741 Base-Backbone interact. energy: 3.362 local terms energy: -115.644089 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -591.279641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.279641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.662687 (E_RNA) where: Base-Base interactions energy: -439.413 where: short stacking energy: -167.173 Base-Backbone interact. energy: -0.315 local terms energy: -152.416576 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -558.720782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.720782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.241749 (E_RNA) where: Base-Base interactions energy: -418.672 where: short stacking energy: -153.305 Base-Backbone interact. energy: 0.439 local terms energy: -141.008705 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -39.018 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: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -599.182434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.182434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.236087 (E_RNA) where: Base-Base interactions energy: -441.730 where: short stacking energy: -167.534 Base-Backbone interact. energy: -0.004 local terms energy: -157.502422 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -533.998250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.998250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.415072 (E_RNA) where: Base-Base interactions energy: -401.899 where: short stacking energy: -149.163 Base-Backbone interact. energy: -0.111 local terms energy: -132.405073 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -495.676977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.676977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.195048 (E_RNA) where: Base-Base interactions energy: -375.948 where: short stacking energy: -145.509 Base-Backbone interact. energy: 1.293 local terms energy: -128.540038 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 7.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -491.400281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.400281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.437388 (E_RNA) where: Base-Base interactions energy: -371.579 where: short stacking energy: -139.979 Base-Backbone interact. energy: -0.451 local terms energy: -125.407172 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 6.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -455.612970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.612970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.853572 (E_RNA) where: Base-Base interactions energy: -326.466 where: short stacking energy: -110.317 Base-Backbone interact. energy: -1.009 local terms energy: -130.377842 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 2.241 (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: 21 Temperature: 1.250000 Total energy: -501.789938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.789938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.629779 (E_RNA) where: Base-Base interactions energy: -363.542 where: short stacking energy: -133.605 Base-Backbone interact. energy: -0.154 local terms energy: -143.933896 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -414.129118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.129118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.271864 (E_RNA) where: Base-Base interactions energy: -317.896 where: short stacking energy: -109.604 Base-Backbone interact. energy: 1.404 local terms energy: -103.779507 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -25.711 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -398.010508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.010508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.044016 (E_RNA) where: Base-Base interactions energy: -304.674 where: short stacking energy: -119.065 Base-Backbone interact. energy: 3.183 local terms energy: -109.552840 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -28.739 Dist. restrs. and SS energy: 13.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -586.219208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.219208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.423368 (E_RNA) where: Base-Base interactions energy: -432.629 where: short stacking energy: -158.116 Base-Backbone interact. energy: 0.520 local terms energy: -154.314414 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -551.008680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.008680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.311836 (E_RNA) where: Base-Base interactions energy: -408.304 where: short stacking energy: -153.586 Base-Backbone interact. energy: 2.637 local terms energy: -146.645128 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -600.664114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.664114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.847769 (E_RNA) where: Base-Base interactions energy: -432.921 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.000 local terms energy: -167.926340 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -47.991 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: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -532.988405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.988405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.940034 (E_RNA) where: Base-Base interactions energy: -392.562 where: short stacking energy: -143.168 Base-Backbone interact. energy: 1.125 local terms energy: -143.502714 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -510.663930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.663930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.103593 (E_RNA) where: Base-Base interactions energy: -380.776 where: short stacking energy: -144.851 Base-Backbone interact. energy: -0.101 local terms energy: -134.226593 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -489.339059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.339059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.384543 (E_RNA) where: Base-Base interactions energy: -360.416 where: short stacking energy: -137.711 Base-Backbone interact. energy: -0.451 local terms energy: -134.517002 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 6.045 (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: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -497.635527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.635527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.154937 (E_RNA) where: Base-Base interactions energy: -364.751 where: short stacking energy: -132.295 Base-Backbone interact. energy: -0.396 local terms energy: -140.007700 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 7.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -444.684831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.684831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.118130 (E_RNA) where: Base-Base interactions energy: -330.625 where: short stacking energy: -121.061 Base-Backbone interact. energy: 0.188 local terms energy: -117.681078 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -30.932 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: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -415.705302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.705302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.436634 (E_RNA) where: Base-Base interactions energy: -304.957 where: short stacking energy: -102.011 Base-Backbone interact. energy: 2.400 local terms energy: -118.879892 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: 5.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -399.167371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.167371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.191742 (E_RNA) where: Base-Base interactions energy: -300.929 where: short stacking energy: -103.456 Base-Backbone interact. energy: 1.209 local terms energy: -106.472025 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: 7.024 (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: 23 Temperature: 0.900000 Total energy: -589.983009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.983009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.116207 (E_RNA) where: Base-Base interactions energy: -432.533 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.006 local terms energy: -157.577756 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -46.816 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: 23 Temperature: 0.950000 Total energy: -593.971429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.971429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.204152 (E_RNA) where: Base-Base interactions energy: -433.480 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.002 local terms energy: -160.721349 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -560.479859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.479859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.515390 (E_RNA) where: Base-Base interactions energy: -412.352 where: short stacking energy: -156.858 Base-Backbone interact. energy: -0.147 local terms energy: -149.015574 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -525.119373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.119373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.349500 (E_RNA) where: Base-Base interactions energy: -392.839 where: short stacking energy: -138.840 Base-Backbone interact. energy: -0.445 local terms energy: -132.065269 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -509.851491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.851491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.695367 (E_RNA) where: Base-Base interactions energy: -379.209 where: short stacking energy: -128.406 Base-Backbone interact. energy: -0.009 local terms energy: -132.477024 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 1.844 (S_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: 23 Temperature: 1.150000 Total energy: -510.044497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.044497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.116781 (E_RNA) where: Base-Base interactions energy: -383.435 where: short stacking energy: -146.348 Base-Backbone interact. energy: -0.025 local terms energy: -130.656705 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -499.993660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.993660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.614562 (E_RNA) where: Base-Base interactions energy: -372.974 where: short stacking energy: -138.789 Base-Backbone interact. energy: -0.510 local terms energy: -134.130801 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 7.621 (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: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -451.193110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.193110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.531112 (E_RNA) where: Base-Base interactions energy: -336.616 where: short stacking energy: -123.797 Base-Backbone interact. energy: -0.568 local terms energy: -123.347194 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -30.365 Dist. restrs. and SS energy: 9.338 (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: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -430.201817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.201817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.175735 (E_RNA) where: Base-Base interactions energy: -306.052 where: short stacking energy: -105.305 Base-Backbone interact. energy: 0.208 local terms energy: -134.331442 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 9.974 (S_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: 23 Temperature: 1.350000 Total energy: -416.050332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.050332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.985783 (E_RNA) where: Base-Base interactions energy: -303.100 where: short stacking energy: -103.690 Base-Backbone interact. energy: 1.108 local terms energy: -119.994134 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -30.533 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -602.914345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.914345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.139260 (E_RNA) where: Base-Base interactions energy: -441.289 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.044 local terms energy: -161.807128 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -573.262068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.262068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.791377 (E_RNA) where: Base-Base interactions energy: -419.280 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.001 local terms energy: -154.510066 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -46.733 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: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -546.894404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.894404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.642936 (E_RNA) where: Base-Base interactions energy: -399.107 where: short stacking energy: -145.182 Base-Backbone interact. energy: 0.033 local terms energy: -149.569508 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -529.677330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.677330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.223857 (E_RNA) where: Base-Base interactions energy: -389.653 where: short stacking energy: -139.941 Base-Backbone interact. energy: 1.708 local terms energy: -143.278850 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -34.942 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: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -504.029471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.029471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.472561 (E_RNA) where: Base-Base interactions energy: -372.973 where: short stacking energy: -137.666 Base-Backbone interact. energy: -0.769 local terms energy: -132.730284 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -34.894 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: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -525.830355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.830355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.800911 (E_RNA) where: Base-Base interactions energy: -392.442 where: short stacking energy: -147.803 Base-Backbone interact. energy: -0.096 local terms energy: -135.262304 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -490.702865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.702865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.090618 (E_RNA) where: Base-Base interactions energy: -359.296 where: short stacking energy: -129.054 Base-Backbone interact. energy: -0.065 local terms energy: -134.729683 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 3.388 (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: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -490.049057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.049057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.673838 (E_RNA) where: Base-Base interactions energy: -377.477 where: short stacking energy: -142.906 Base-Backbone interact. energy: -0.456 local terms energy: -118.740951 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -431.597744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.597744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.102747 (E_RNA) where: Base-Base interactions energy: -312.213 where: short stacking energy: -111.610 Base-Backbone interact. energy: 2.786 local terms energy: -128.676302 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 6.505 (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: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -415.791746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.791746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.229215 (E_RNA) where: Base-Base interactions energy: -302.442 where: short stacking energy: -115.347 Base-Backbone interact. energy: -0.557 local terms energy: -120.229977 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -603.967951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.967951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.317530 (E_RNA) where: Base-Base interactions energy: -436.743 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.001 local terms energy: -167.945993 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -587.146479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.146479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.443139 (E_RNA) where: Base-Base interactions energy: -439.813 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.010 local terms energy: -147.761613 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -551.537983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.537983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.143334 (E_RNA) where: Base-Base interactions energy: -397.935 where: short stacking energy: -152.592 Base-Backbone interact. energy: -0.249 local terms energy: -153.959604 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -541.614828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.614828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.073206 (E_RNA) where: Base-Base interactions energy: -394.263 where: short stacking energy: -142.341 Base-Backbone interact. energy: 1.168 local terms energy: -148.978416 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -499.253434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.253434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.135165 (E_RNA) where: Base-Base interactions energy: -367.132 where: short stacking energy: -132.523 Base-Backbone interact. energy: 2.598 local terms energy: -137.601938 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -533.532813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.532813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.907161 (E_RNA) where: Base-Base interactions energy: -393.188 where: short stacking energy: -151.636 Base-Backbone interact. energy: -0.001 local terms energy: -142.717486 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -497.829868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.829868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.100654 (E_RNA) where: Base-Base interactions energy: -375.769 where: short stacking energy: -126.551 Base-Backbone interact. energy: 0.770 local terms energy: -124.101253 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -484.371170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.371170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.967749 (E_RNA) where: Base-Base interactions energy: -361.579 where: short stacking energy: -134.831 Base-Backbone interact. energy: -0.020 local terms energy: -128.369364 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -426.630422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.630422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.734510 (E_RNA) where: Base-Base interactions energy: -337.544 where: short stacking energy: -113.286 Base-Backbone interact. energy: 11.299 local terms energy: -109.489418 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 9.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -405.503098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.503098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.834904 (E_RNA) where: Base-Base interactions energy: -307.693 where: short stacking energy: -109.942 Base-Backbone interact. energy: 3.937 local terms energy: -108.078928 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -28.788 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: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -600.518870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.518870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.621916 (E_RNA) where: Base-Base interactions energy: -446.333 where: short stacking energy: -167.812 Base-Backbone interact. energy: 0.245 local terms energy: -154.533943 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -594.425809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.425809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.606116 (E_RNA) where: Base-Base interactions energy: -435.026 where: short stacking energy: -166.134 Base-Backbone interact. energy: -0.001 local terms energy: -159.578405 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -48.151 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: 26 Temperature: 1.000000 Total energy: -539.682535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.682535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.687669 (E_RNA) where: Base-Base interactions energy: -398.092 where: short stacking energy: -145.798 Base-Backbone interact. energy: 0.679 local terms energy: -145.275109 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -560.511113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.511113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.845600 (E_RNA) where: Base-Base interactions energy: -409.258 where: short stacking energy: -150.356 Base-Backbone interact. energy: 1.707 local terms energy: -154.294520 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -545.049189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.049189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.583847 (E_RNA) where: Base-Base interactions energy: -396.478 where: short stacking energy: -138.910 Base-Backbone interact. energy: -0.013 local terms energy: -149.092788 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -478.846151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.846151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.312664 (E_RNA) where: Base-Base interactions energy: -360.539 where: short stacking energy: -122.790 Base-Backbone interact. energy: -0.375 local terms energy: -119.398450 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 1.467 (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: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -497.312652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.312652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.448687 (E_RNA) where: Base-Base interactions energy: -374.082 where: short stacking energy: -139.707 Base-Backbone interact. energy: 0.995 local terms energy: -129.361636 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -38.139 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: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -482.542380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.542380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.620615 (E_RNA) where: Base-Base interactions energy: -360.151 where: short stacking energy: -131.556 Base-Backbone interact. energy: -0.588 local terms energy: -131.881198 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 10.078 (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: 26 Temperature: 1.300000 Total energy: -428.067412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.067412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.220039 (E_RNA) where: Base-Base interactions energy: -318.925 where: short stacking energy: -114.773 Base-Backbone interact. energy: 1.781 local terms energy: -114.075815 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -29.669 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -420.043347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.043347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.567089 (E_RNA) where: Base-Base interactions energy: -307.782 where: short stacking energy: -113.743 Base-Backbone interact. energy: 1.842 local terms energy: -121.627520 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -600.873450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.873450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.161217 (E_RNA) where: Base-Base interactions energy: -441.494 where: short stacking energy: -170.479 Base-Backbone interact. energy: -0.001 local terms energy: -159.974329 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -584.245340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.245340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.285965 (E_RNA) where: Base-Base interactions energy: -437.398 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.002 local terms energy: -146.885739 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -47.890 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: 27 Temperature: 1.000000 Total energy: -543.111116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.111116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.054202 (E_RNA) where: Base-Base interactions energy: -403.862 where: short stacking energy: -146.141 Base-Backbone interact. energy: -0.888 local terms energy: -139.303690 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -39.639 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: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -565.841684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.841684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.241246 (E_RNA) where: Base-Base interactions energy: -413.834 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.293 local terms energy: -152.114440 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -45.081 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: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -530.593401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.593401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.125951 (E_RNA) where: Base-Base interactions energy: -394.177 where: short stacking energy: -139.325 Base-Backbone interact. energy: 3.642 local terms energy: -141.591207 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -513.475740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.475740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.623470 (E_RNA) where: Base-Base interactions energy: -377.109 where: short stacking energy: -140.181 Base-Backbone interact. energy: -0.440 local terms energy: -138.074297 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -477.049359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.049359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.264540 (E_RNA) where: Base-Base interactions energy: -351.085 where: short stacking energy: -122.411 Base-Backbone interact. energy: 1.422 local terms energy: -129.601799 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -485.351091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.351091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.487178 (E_RNA) where: Base-Base interactions energy: -368.727 where: short stacking energy: -127.889 Base-Backbone interact. energy: -0.400 local terms energy: -119.359670 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -414.175739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.175739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.831383 (E_RNA) where: Base-Base interactions energy: -308.067 where: short stacking energy: -120.691 Base-Backbone interact. energy: 4.394 local terms energy: -115.158351 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 4.656 (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: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -391.005196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.005196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.068400 (E_RNA) where: Base-Base interactions energy: -291.664 where: short stacking energy: -106.975 Base-Backbone interact. energy: -1.096 local terms energy: -106.307941 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 8.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -603.829434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.829434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.076306 (E_RNA) where: Base-Base interactions energy: -441.698 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.000 local terms energy: -162.891416 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -589.953205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.953205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.181298 (E_RNA) where: Base-Base interactions energy: -437.298 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.178 local terms energy: -152.705172 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -47.362 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: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -585.640408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.640408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.693496 (E_RNA) where: Base-Base interactions energy: -430.504 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.001 local terms energy: -155.188802 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -48.398 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: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -554.634740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.634740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.548110 (E_RNA) where: Base-Base interactions energy: -413.175 where: short stacking energy: -145.624 Base-Backbone interact. energy: 0.692 local terms energy: -144.064778 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -40.107 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: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -525.368093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.368093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.747297 (E_RNA) where: Base-Base interactions energy: -393.312 where: short stacking energy: -143.288 Base-Backbone interact. energy: -1.513 local terms energy: -132.922255 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -524.535691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.535691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.035564 (E_RNA) where: Base-Base interactions energy: -393.537 where: short stacking energy: -139.097 Base-Backbone interact. energy: -0.071 local terms energy: -131.427247 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -38.853 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: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -495.948194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.948194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.126952 (E_RNA) where: Base-Base interactions energy: -372.574 where: short stacking energy: -131.684 Base-Backbone interact. energy: -0.357 local terms energy: -125.195808 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -35.764 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: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -470.981453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.981453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.596955 (E_RNA) where: Base-Base interactions energy: -354.112 where: short stacking energy: -123.344 Base-Backbone interact. energy: 2.831 local terms energy: -123.315795 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -391.365320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.365320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.112511 (E_RNA) where: Base-Base interactions energy: -276.228 where: short stacking energy: -103.440 Base-Backbone interact. energy: 1.293 local terms energy: -125.177737 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 8.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -406.058295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.058295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.064923 (E_RNA) where: Base-Base interactions energy: -310.124 where: short stacking energy: -114.748 Base-Backbone interact. energy: 0.235 local terms energy: -100.317361 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -600.136677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.136677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.359895 (E_RNA) where: Base-Base interactions energy: -439.661 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.165 local terms energy: -160.533374 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -49.227 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: 29 Temperature: 0.950000 Total energy: -602.696325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.696325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.797608 (E_RNA) where: Base-Base interactions energy: -445.353 where: short stacking energy: -171.362 Base-Backbone interact. energy: -0.000 local terms energy: -157.444623 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -49.862 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: 29 Temperature: 1.000000 Total energy: -595.260062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.260062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.361120 (E_RNA) where: Base-Base interactions energy: -442.647 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.107 local terms energy: -152.606622 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -48.874 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: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -552.661246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.661246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.285091 (E_RNA) where: Base-Base interactions energy: -408.953 where: short stacking energy: -148.971 Base-Backbone interact. energy: 0.245 local terms energy: -144.576891 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -526.262269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.262269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.825203 (E_RNA) where: Base-Base interactions energy: -384.602 where: short stacking energy: -146.282 Base-Backbone interact. energy: -0.594 local terms energy: -144.628876 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -496.049684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.049684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.646703 (E_RNA) where: Base-Base interactions energy: -375.548 where: short stacking energy: -136.638 Base-Backbone interact. energy: -0.334 local terms energy: -127.765255 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 7.597 (S_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: 29 Temperature: 1.200000 Total energy: -507.392296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.392296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.510685 (E_RNA) where: Base-Base interactions energy: -373.647 where: short stacking energy: -140.699 Base-Backbone interact. energy: -0.392 local terms energy: -134.471329 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -38.755 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: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -464.120671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.120671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.910551 (E_RNA) where: Base-Base interactions energy: -346.500 where: short stacking energy: -121.065 Base-Backbone interact. energy: 1.117 local terms energy: -120.527537 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 1.790 (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: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -407.953601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.953601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.073053 (E_RNA) where: Base-Base interactions energy: -300.754 where: short stacking energy: -116.913 Base-Backbone interact. energy: 0.614 local terms energy: -113.932982 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -411.330678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.330678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.750118 (E_RNA) where: Base-Base interactions energy: -313.735 where: short stacking energy: -108.130 Base-Backbone interact. energy: -0.482 local terms energy: -104.533386 where: bonds (distance) C4'-P energy: -10.456 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -603.248438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.248438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.473045 (E_RNA) where: Base-Base interactions energy: -443.602 where: short stacking energy: -174.627 Base-Backbone interact. energy: -0.015 local terms energy: -159.856067 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -604.912476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.912476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.142356 (E_RNA) where: Base-Base interactions energy: -440.727 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.244 local terms energy: -164.171512 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -579.445647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.445647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.752518 (E_RNA) where: Base-Base interactions energy: -427.152 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.002 local terms energy: -152.598757 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -49.673 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: 30 Temperature: 1.050000 Total energy: -544.962850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.962850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.706710 (E_RNA) where: Base-Base interactions energy: -395.563 where: short stacking energy: -140.951 Base-Backbone interact. energy: -0.574 local terms energy: -149.569373 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -40.268 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: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -498.442504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.442504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.788885 (E_RNA) where: Base-Base interactions energy: -373.870 where: short stacking energy: -137.892 Base-Backbone interact. energy: -1.623 local terms energy: -127.295351 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -513.218736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.218736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.104989 (E_RNA) where: Base-Base interactions energy: -383.345 where: short stacking energy: -146.192 Base-Backbone interact. energy: -0.975 local terms energy: -133.785285 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 4.886 (S_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: 30 Temperature: 1.200000 Total energy: -494.073179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.073179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.237829 (E_RNA) where: Base-Base interactions energy: -362.187 where: short stacking energy: -132.904 Base-Backbone interact. energy: -0.195 local terms energy: -135.856238 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 4.165 (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: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -470.312037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.312037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.054386 (E_RNA) where: Base-Base interactions energy: -345.082 where: short stacking energy: -124.660 Base-Backbone interact. energy: -0.266 local terms energy: -127.706324 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -413.194003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.194003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.608004 (E_RNA) where: Base-Base interactions energy: -292.484 where: short stacking energy: -107.870 Base-Backbone interact. energy: -0.319 local terms energy: -128.804662 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 8.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -390.735416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.735416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.043078 (E_RNA) where: Base-Base interactions energy: -288.664 where: short stacking energy: -98.451 Base-Backbone interact. energy: 1.185 local terms energy: -109.564509 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -611.583172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.583172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.697281 (E_RNA) where: Base-Base interactions energy: -441.216 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.123 local terms energy: -170.358614 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -49.403 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: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -598.478772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.478772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.875715 (E_RNA) where: Base-Base interactions energy: -428.884 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.003 local terms energy: -169.989269 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -48.785 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: 31 Temperature: 1.000000 Total energy: -582.928857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.928857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.105271 (E_RNA) where: Base-Base interactions energy: -432.385 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.004 local terms energy: -150.716191 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -48.431 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: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -544.246534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.246534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.867137 (E_RNA) where: Base-Base interactions energy: -396.554 where: short stacking energy: -146.910 Base-Backbone interact. energy: -1.012 local terms energy: -148.301424 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -511.531005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.531005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.306912 (E_RNA) where: Base-Base interactions energy: -375.964 where: short stacking energy: -142.976 Base-Backbone interact. energy: 0.968 local terms energy: -139.310878 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 2.776 (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: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -513.475705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.475705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.653305 (E_RNA) where: Base-Base interactions energy: -383.449 where: short stacking energy: -139.628 Base-Backbone interact. energy: -1.276 local terms energy: -130.927942 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -36.922 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: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -491.616473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.616473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.844177 (E_RNA) where: Base-Base interactions energy: -364.251 where: short stacking energy: -140.946 Base-Backbone interact. energy: 0.027 local terms energy: -132.620065 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -432.862878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.862878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.298081 (E_RNA) where: Base-Base interactions energy: -327.005 where: short stacking energy: -117.488 Base-Backbone interact. energy: -0.532 local terms energy: -111.420794 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -441.448288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.448288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.035236 (E_RNA) where: Base-Base interactions energy: -335.112 where: short stacking energy: -118.913 Base-Backbone interact. energy: -0.841 local terms energy: -107.081287 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -387.582805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.582805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.642998 (E_RNA) where: Base-Base interactions energy: -288.555 where: short stacking energy: -103.012 Base-Backbone interact. energy: 0.036 local terms energy: -105.123301 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -29.214 Dist. restrs. and SS energy: 6.060 (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: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -612.343673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.343673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.594786 (E_RNA) where: Base-Base interactions energy: -451.181 where: short stacking energy: -172.220 Base-Backbone interact. energy: -0.001 local terms energy: -161.412891 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -48.714 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: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -597.343440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.343440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.635880 (E_RNA) where: Base-Base interactions energy: -446.422 where: short stacking energy: -175.539 Base-Backbone interact. energy: -0.001 local terms energy: -151.212845 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -586.953332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.953332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.417510 (E_RNA) where: Base-Base interactions energy: -443.745 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.042 local terms energy: -143.630335 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -547.100249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.100249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.989745 (E_RNA) where: Base-Base interactions energy: -397.000 where: short stacking energy: -141.820 Base-Backbone interact. energy: -0.545 local terms energy: -151.444677 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -503.481153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.481153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.367183 (E_RNA) where: Base-Base interactions energy: -371.428 where: short stacking energy: -142.945 Base-Backbone interact. energy: -0.492 local terms energy: -138.631550 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 5.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -493.996362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.996362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.086841 (E_RNA) where: Base-Base interactions energy: -353.919 where: short stacking energy: -132.660 Base-Backbone interact. energy: -0.144 local terms energy: -147.023999 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -473.821722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.821722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.336918 (E_RNA) where: Base-Base interactions energy: -346.832 where: short stacking energy: -120.333 Base-Backbone interact. energy: -0.153 local terms energy: -130.351943 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -431.824606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.824606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.258742 (E_RNA) where: Base-Base interactions energy: -328.366 where: short stacking energy: -119.014 Base-Backbone interact. energy: 3.745 local terms energy: -112.638670 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -425.709516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.709516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.539688 (E_RNA) where: Base-Base interactions energy: -318.911 where: short stacking energy: -108.251 Base-Backbone interact. energy: 5.389 local terms energy: -118.018450 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -418.404927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.404927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.180119 (E_RNA) where: Base-Base interactions energy: -328.609 where: short stacking energy: -108.883 Base-Backbone interact. energy: 1.620 local terms energy: -100.190936 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -33.010 Dist. restrs. and SS energy: 8.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -605.194479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.194479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.226854 (E_RNA) where: Base-Base interactions energy: -446.499 where: short stacking energy: -174.636 Base-Backbone interact. energy: -0.003 local terms energy: -158.724809 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -49.280 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: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -602.701287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.701287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.908619 (E_RNA) where: Base-Base interactions energy: -436.456 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.003 local terms energy: -166.462801 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -586.758153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.758153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.099577 (E_RNA) where: Base-Base interactions energy: -440.272 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.008 local terms energy: -146.819755 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -551.529851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.529851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.692040 (E_RNA) where: Base-Base interactions energy: -418.452 where: short stacking energy: -144.714 Base-Backbone interact. energy: -0.041 local terms energy: -133.198806 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -509.863635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.863635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.301438 (E_RNA) where: Base-Base interactions energy: -364.300 where: short stacking energy: -135.265 Base-Backbone interact. energy: -0.524 local terms energy: -154.477559 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 9.438 (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: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -495.452465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.452465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.666947 (E_RNA) where: Base-Base interactions energy: -363.906 where: short stacking energy: -133.151 Base-Backbone interact. energy: -0.029 local terms energy: -135.731846 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -504.244758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.244758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.861248 (E_RNA) where: Base-Base interactions energy: -384.830 where: short stacking energy: -142.334 Base-Backbone interact. energy: 2.772 local terms energy: -122.803372 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -412.220607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.220607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.735020 (E_RNA) where: Base-Base interactions energy: -296.260 where: short stacking energy: -106.510 Base-Backbone interact. energy: 1.817 local terms energy: -124.291619 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -28.092 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: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -409.486540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.486540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.371381 (E_RNA) where: Base-Base interactions energy: -301.116 where: short stacking energy: -114.420 Base-Backbone interact. energy: 0.006 local terms energy: -117.261500 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 8.885 (S_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: 33 Temperature: 1.350000 Total energy: -427.150564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.150564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.000315 (E_RNA) where: Base-Base interactions energy: -321.273 where: short stacking energy: -113.508 Base-Backbone interact. energy: 1.257 local terms energy: -110.984321 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -23.341 Dist. restrs. and SS energy: 3.850 (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: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -614.768695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.768695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.141842 (E_RNA) where: Base-Base interactions energy: -447.666 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.002 local terms energy: -167.481350 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -598.355461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.355461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.764300 (E_RNA) where: Base-Base interactions energy: -440.878 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.007 local terms energy: -157.878968 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -595.291386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.291386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.656129 (E_RNA) where: Base-Base interactions energy: -438.908 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.001 local terms energy: -156.747588 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -538.911256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.911256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.971951 (E_RNA) where: Base-Base interactions energy: -390.202 where: short stacking energy: -150.182 Base-Backbone interact. energy: -1.929 local terms energy: -147.840592 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -509.377882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.377882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.789890 (E_RNA) where: Base-Base interactions energy: -374.026 where: short stacking energy: -135.334 Base-Backbone interact. energy: -0.599 local terms energy: -136.301987 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -504.443885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.443885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.795766 (E_RNA) where: Base-Base interactions energy: -377.788 where: short stacking energy: -138.491 Base-Backbone interact. energy: -0.329 local terms energy: -127.679122 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -502.126961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.126961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.774594 (E_RNA) where: Base-Base interactions energy: -371.005 where: short stacking energy: -134.975 Base-Backbone interact. energy: -0.147 local terms energy: -134.622073 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -407.595685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.595685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.097031 (E_RNA) where: Base-Base interactions energy: -295.112 where: short stacking energy: -102.424 Base-Backbone interact. energy: -0.954 local terms energy: -116.030419 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -409.976367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.976367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.745374 (E_RNA) where: Base-Base interactions energy: -309.797 where: short stacking energy: -110.952 Base-Backbone interact. energy: -0.367 local terms energy: -105.581581 where: bonds (distance) C4'-P energy: -8.463 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 5.769 (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: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -400.061030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.061030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.060232 (E_RNA) where: Base-Base interactions energy: -322.047 where: short stacking energy: -117.231 Base-Backbone interact. energy: 0.500 local terms energy: -81.512684 where: bonds (distance) C4'-P energy: -8.726 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -616.457083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.457083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.872709 (E_RNA) where: Base-Base interactions energy: -447.620 where: short stacking energy: -172.193 Base-Backbone interact. energy: -0.003 local terms energy: -169.636136 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -597.636533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.636533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.802225 (E_RNA) where: Base-Base interactions energy: -439.733 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.000 local terms energy: -158.068643 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -49.054 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: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -593.706003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.706003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.203636 (E_RNA) where: Base-Base interactions energy: -428.409 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.016 local terms energy: -165.778470 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -52.379 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: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -519.386403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.386403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.816760 (E_RNA) where: Base-Base interactions energy: -395.354 where: short stacking energy: -146.867 Base-Backbone interact. energy: -0.761 local terms energy: -128.702152 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -533.830249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.830249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.116393 (E_RNA) where: Base-Base interactions energy: -406.818 where: short stacking energy: -142.633 Base-Backbone interact. energy: -0.516 local terms energy: -126.783002 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -503.936277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.936277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.712413 (E_RNA) where: Base-Base interactions energy: -368.903 where: short stacking energy: -140.603 Base-Backbone interact. energy: -0.008 local terms energy: -140.801258 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 5.776 (S_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: 35 Temperature: 1.200000 Total energy: -506.564664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.564664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.538084 (E_RNA) where: Base-Base interactions energy: -374.362 where: short stacking energy: -132.775 Base-Backbone interact. energy: 0.376 local terms energy: -133.552285 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -439.749712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.749712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.327856 (E_RNA) where: Base-Base interactions energy: -319.294 where: short stacking energy: -114.426 Base-Backbone interact. energy: 2.608 local terms energy: -126.641678 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -32.686 Dist. restrs. and SS energy: 3.578 (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: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -402.363781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.363781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.058337 (E_RNA) where: Base-Base interactions energy: -300.512 where: short stacking energy: -113.958 Base-Backbone interact. energy: -0.559 local terms energy: -106.987982 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -418.121483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.121483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.191559 (E_RNA) where: Base-Base interactions energy: -303.082 where: short stacking energy: -108.007 Base-Backbone interact. energy: 5.841 local terms energy: -125.950695 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -24.608 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -610.335286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.335286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.538669 (E_RNA) where: Base-Base interactions energy: -441.857 where: short stacking energy: -172.096 Base-Backbone interact. energy: -0.001 local terms energy: -168.851525 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -601.061387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.061387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.360509 (E_RNA) where: Base-Base interactions energy: -440.983 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.001 local terms energy: -160.376892 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -589.253209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.253209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.306316 (E_RNA) where: Base-Base interactions energy: -429.324 where: short stacking energy: -164.011 Base-Backbone interact. energy: -0.177 local terms energy: -159.804630 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -49.490 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: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -528.293575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.293575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.280579 (E_RNA) where: Base-Base interactions energy: -377.011 where: short stacking energy: -140.728 Base-Backbone interact. energy: -1.345 local terms energy: -153.924274 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -520.147446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.147446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.606305 (E_RNA) where: Base-Base interactions energy: -386.404 where: short stacking energy: -140.655 Base-Backbone interact. energy: 1.547 local terms energy: -136.749232 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -529.083785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.083785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.423040 (E_RNA) where: Base-Base interactions energy: -414.466 where: short stacking energy: -149.921 Base-Backbone interact. energy: 0.131 local terms energy: -115.087715 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -12.597 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -38.371 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: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -501.754299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.754299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.292619 (E_RNA) where: Base-Base interactions energy: -373.631 where: short stacking energy: -131.199 Base-Backbone interact. energy: -0.921 local terms energy: -129.740405 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -439.828415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.828415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.409130 (E_RNA) where: Base-Base interactions energy: -340.220 where: short stacking energy: -114.380 Base-Backbone interact. energy: 0.096 local terms energy: -105.284864 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 5.581 (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: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -411.552014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.552014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.983550 (E_RNA) where: Base-Base interactions energy: -304.701 where: short stacking energy: -114.221 Base-Backbone interact. energy: 1.419 local terms energy: -115.701240 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -405.160203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.160203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.269084 (E_RNA) where: Base-Base interactions energy: -311.449 where: short stacking energy: -106.567 Base-Backbone interact. energy: 2.594 local terms energy: -101.413692 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -7.742 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -609.693047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.693047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.064403 (E_RNA) where: Base-Base interactions energy: -442.276 where: short stacking energy: -169.369 Base-Backbone interact. energy: -0.042 local terms energy: -167.746763 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -50.348 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: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -596.549853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.549853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.120423 (E_RNA) where: Base-Base interactions energy: -433.028 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.041 local terms energy: -164.051020 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -593.258492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.258492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.418381 (E_RNA) where: Base-Base interactions energy: -432.112 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.000 local terms energy: -161.306136 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -525.598773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.598773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.664975 (E_RNA) where: Base-Base interactions energy: -384.867 where: short stacking energy: -147.141 Base-Backbone interact. energy: -0.499 local terms energy: -143.299495 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 3.066 (S_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: 37 Temperature: 1.100000 Total energy: -514.155456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.155456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.382995 (E_RNA) where: Base-Base interactions energy: -389.193 where: short stacking energy: -142.792 Base-Backbone interact. energy: 3.621 local terms energy: -130.811413 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -540.612704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.612704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.423460 (E_RNA) where: Base-Base interactions energy: -402.146 where: short stacking energy: -145.917 Base-Backbone interact. energy: 0.176 local terms energy: -139.454147 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -40.136 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: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -508.677566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.677566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.275953 (E_RNA) where: Base-Base interactions energy: -384.330 where: short stacking energy: -136.724 Base-Backbone interact. energy: 1.089 local terms energy: -127.035077 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -36.482 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: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -430.767569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.767569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.756394 (E_RNA) where: Base-Base interactions energy: -331.237 where: short stacking energy: -126.596 Base-Backbone interact. energy: 3.027 local terms energy: -106.546569 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -28.511 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: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -418.684133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.684133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.859216 (E_RNA) where: Base-Base interactions energy: -317.857 where: short stacking energy: -126.308 Base-Backbone interact. energy: -0.383 local terms energy: -112.618994 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 12.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -393.257373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.257373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.831113 (E_RNA) where: Base-Base interactions energy: -295.825 where: short stacking energy: -95.721 Base-Backbone interact. energy: 3.541 local terms energy: -102.547747 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: 1.574 (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: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -606.724975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.724975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.757311 (E_RNA) where: Base-Base interactions energy: -439.531 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.239 local terms energy: -167.480503 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -600.940452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.940452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.127567 (E_RNA) where: Base-Base interactions energy: -442.173 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.003 local terms energy: -158.951341 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -588.930061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.930061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.149237 (E_RNA) where: Base-Base interactions energy: -434.362 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.000 local terms energy: -154.786634 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -524.121641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.121641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.301283 (E_RNA) where: Base-Base interactions energy: -386.516 where: short stacking energy: -141.867 Base-Backbone interact. energy: 1.114 local terms energy: -141.899569 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -551.181742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.181742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.864812 (E_RNA) where: Base-Base interactions energy: -409.028 where: short stacking energy: -144.902 Base-Backbone interact. energy: -0.497 local terms energy: -142.339991 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -517.487105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.487105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.772991 (E_RNA) where: Base-Base interactions energy: -395.676 where: short stacking energy: -140.616 Base-Backbone interact. energy: 4.964 local terms energy: -128.060925 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 1.286 (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: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -500.842608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.842608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.745416 (E_RNA) where: Base-Base interactions energy: -367.155 where: short stacking energy: -140.320 Base-Backbone interact. energy: 0.951 local terms energy: -138.541922 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -433.057019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.057019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.202565 (E_RNA) where: Base-Base interactions energy: -323.878 where: short stacking energy: -122.502 Base-Backbone interact. energy: -1.533 local terms energy: -114.792101 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 7.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -434.128498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.128498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.336986 (E_RNA) where: Base-Base interactions energy: -328.671 where: short stacking energy: -122.715 Base-Backbone interact. energy: 6.219 local terms energy: -117.884433 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -405.313594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.313594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.309265 (E_RNA) where: Base-Base interactions energy: -292.596 where: short stacking energy: -110.992 Base-Backbone interact. energy: 0.172 local terms energy: -119.885506 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 6.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -604.091543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.091543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.302327 (E_RNA) where: Base-Base interactions energy: -445.717 where: short stacking energy: -168.956 Base-Backbone interact. energy: -0.000 local terms energy: -161.996636 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.411 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -604.001710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.001710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.223407 (E_RNA) where: Base-Base interactions energy: -433.016 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.001 local terms energy: -171.206420 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -47.797 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: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -598.473544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.473544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.600304 (E_RNA) where: Base-Base interactions energy: -436.043 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.004 local terms energy: -162.553586 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -553.628757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.628757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.104303 (E_RNA) where: Base-Base interactions energy: -414.294 where: short stacking energy: -147.384 Base-Backbone interact. energy: -1.156 local terms energy: -138.654881 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -40.613 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: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -517.706402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.706402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.172487 (E_RNA) where: Base-Base interactions energy: -390.453 where: short stacking energy: -137.705 Base-Backbone interact. energy: -0.405 local terms energy: -128.314460 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -512.583326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.583326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.369141 (E_RNA) where: Base-Base interactions energy: -380.247 where: short stacking energy: -132.815 Base-Backbone interact. energy: -0.597 local terms energy: -132.525640 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -489.548371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.548371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.954360 (E_RNA) where: Base-Base interactions energy: -375.321 where: short stacking energy: -128.816 Base-Backbone interact. energy: 0.001 local terms energy: -114.634137 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -421.877179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.877179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.452298 (E_RNA) where: Base-Base interactions energy: -313.388 where: short stacking energy: -107.609 Base-Backbone interact. energy: 2.518 local terms energy: -112.582477 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -21.726 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -412.869991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.869991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.614159 (E_RNA) where: Base-Base interactions energy: -303.380 where: short stacking energy: -107.209 Base-Backbone interact. energy: -0.396 local terms energy: -114.838527 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 5.744 (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: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -435.511626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.511626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.253172 (E_RNA) where: Base-Base interactions energy: -322.092 where: short stacking energy: -113.921 Base-Backbone interact. energy: -0.751 local terms energy: -120.410438 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 7.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -614.840722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.840722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.137069 (E_RNA) where: Base-Base interactions energy: -442.375 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.401 local terms energy: -172.361319 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -599.604142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.604142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.813594 (E_RNA) where: Base-Base interactions energy: -433.402 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.001 local terms energy: -169.458014 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -596.396625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.396625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.799454 (E_RNA) where: Base-Base interactions energy: -433.172 where: short stacking energy: -170.172 Base-Backbone interact. energy: -0.158 local terms energy: -163.469246 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -51.048 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: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -557.912606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.912606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.446812 (E_RNA) where: Base-Base interactions energy: -409.421 where: short stacking energy: -144.512 Base-Backbone interact. energy: -0.862 local terms energy: -148.163433 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -506.451103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.451103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.389549 (E_RNA) where: Base-Base interactions energy: -379.573 where: short stacking energy: -136.349 Base-Backbone interact. energy: -0.388 local terms energy: -127.429114 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -39.209 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: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -510.204311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.204311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.074270 (E_RNA) where: Base-Base interactions energy: -378.933 where: short stacking energy: -132.854 Base-Backbone interact. energy: -0.062 local terms energy: -133.079449 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 1.870 (S_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: -491.746249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.746249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.505690 (E_RNA) where: Base-Base interactions energy: -365.907 where: short stacking energy: -135.398 Base-Backbone interact. energy: 0.232 local terms energy: -129.830414 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -420.193969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.193969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.620331 (E_RNA) where: Base-Base interactions energy: -318.703 where: short stacking energy: -112.559 Base-Backbone interact. energy: 1.320 local terms energy: -110.236401 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -468.610124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.610124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.536677 (E_RNA) where: Base-Base interactions energy: -354.949 where: short stacking energy: -128.900 Base-Backbone interact. energy: 1.621 local terms energy: -117.209094 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -378.873874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.873874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.849386 (E_RNA) where: Base-Base interactions energy: -291.208 where: short stacking energy: -105.811 Base-Backbone interact. energy: 3.546 local terms energy: -99.187493 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -23.122 Dist. restrs. and SS energy: 7.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -605.740800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.740800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.952941 (E_RNA) where: Base-Base interactions energy: -449.663 where: short stacking energy: -172.232 Base-Backbone interact. energy: -0.001 local terms energy: -157.368026 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -598.252212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.252212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.362191 (E_RNA) where: Base-Base interactions energy: -444.321 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.001 local terms energy: -154.040319 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -49.415 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: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -600.298049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.298049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.724623 (E_RNA) where: Base-Base interactions energy: -433.115 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.001 local terms energy: -170.749946 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -560.536795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.536795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.464029 (E_RNA) where: Base-Base interactions energy: -416.148 where: short stacking energy: -153.455 Base-Backbone interact. energy: 3.042 local terms energy: -148.357868 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -39.609 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: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -514.859576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.859576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.445454 (E_RNA) where: Base-Base interactions energy: -376.804 where: short stacking energy: -137.884 Base-Backbone interact. energy: -0.585 local terms energy: -143.056502 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -505.813965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.813965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.290252 (E_RNA) where: Base-Base interactions energy: -375.822 where: short stacking energy: -128.364 Base-Backbone interact. energy: 1.001 local terms energy: -131.469446 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -506.010019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.010019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.201827 (E_RNA) where: Base-Base interactions energy: -378.738 where: short stacking energy: -139.932 Base-Backbone interact. energy: 0.452 local terms energy: -130.916148 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -472.817089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.817089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.971618 (E_RNA) where: Base-Base interactions energy: -352.807 where: short stacking energy: -135.848 Base-Backbone interact. energy: 0.907 local terms energy: -129.072221 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -400.209266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.209266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.017882 (E_RNA) where: Base-Base interactions energy: -292.210 where: short stacking energy: -104.869 Base-Backbone interact. energy: 3.689 local terms energy: -118.496451 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -383.638278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.638278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.806803 (E_RNA) where: Base-Base interactions energy: -275.615 where: short stacking energy: -97.511 Base-Backbone interact. energy: -0.513 local terms energy: -119.678659 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 12.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -601.898770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.898770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.110750 (E_RNA) where: Base-Base interactions energy: -438.250 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.002 local terms energy: -163.859186 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -47.823 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: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -608.957674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.957674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.150446 (E_RNA) where: Base-Base interactions energy: -434.350 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.002 local terms energy: -174.799054 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -51.359 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: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -567.616762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.616762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.216574 (E_RNA) where: Base-Base interactions energy: -427.512 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.716 local terms energy: -139.989249 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -585.535825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.535825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.281965 (E_RNA) where: Base-Base interactions energy: -431.393 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.012 local terms energy: -155.085399 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.746 (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: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -515.141189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.141189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.328713 (E_RNA) where: Base-Base interactions energy: -385.806 where: short stacking energy: -137.591 Base-Backbone interact. energy: 0.751 local terms energy: -133.273976 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -512.833775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.833775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.133848 (E_RNA) where: Base-Base interactions energy: -386.496 where: short stacking energy: -142.503 Base-Backbone interact. energy: 0.731 local terms energy: -129.368899 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -40.414 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: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -486.018446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.018446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.138119 (E_RNA) where: Base-Base interactions energy: -356.984 where: short stacking energy: -133.596 Base-Backbone interact. energy: -0.188 local terms energy: -132.966608 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -504.759699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.759699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.474984 (E_RNA) where: Base-Base interactions energy: -380.941 where: short stacking energy: -139.161 Base-Backbone interact. energy: 0.284 local terms energy: -124.817908 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -407.228585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.228585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.255486 (E_RNA) where: Base-Base interactions energy: -308.526 where: short stacking energy: -109.395 Base-Backbone interact. energy: 3.761 local terms energy: -110.490382 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -28.361 Dist. restrs. and SS energy: 8.027 (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: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -326.279587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.279587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.345403 (E_RNA) where: Base-Base interactions energy: -255.636 where: short stacking energy: -85.890 Base-Backbone interact. energy: 0.522 local terms energy: -81.232005 where: bonds (distance) C4'-P energy: -11.127 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: 10.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -611.864415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.864415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.232686 (E_RNA) where: Base-Base interactions energy: -442.799 where: short stacking energy: -173.727 Base-Backbone interact. energy: -0.001 local terms energy: -169.995595 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -609.481527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.481527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.583303 (E_RNA) where: Base-Base interactions energy: -447.754 where: short stacking energy: -174.140 Base-Backbone interact. energy: -0.004 local terms energy: -161.824572 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -561.523480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.523480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.153533 (E_RNA) where: Base-Base interactions energy: -423.841 where: short stacking energy: -154.123 Base-Backbone interact. energy: -0.366 local terms energy: -137.946243 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -582.292737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.292737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.423069 (E_RNA) where: Base-Base interactions energy: -425.510 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.003 local terms energy: -156.910917 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -543.292966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.292966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.806182 (E_RNA) where: Base-Base interactions energy: -390.947 where: short stacking energy: -143.819 Base-Backbone interact. energy: -0.695 local terms energy: -152.163771 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -492.625684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.625684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.868355 (E_RNA) where: Base-Base interactions energy: -366.388 where: short stacking energy: -144.646 Base-Backbone interact. energy: 0.150 local terms energy: -130.629606 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -506.311912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.311912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.542189 (E_RNA) where: Base-Base interactions energy: -369.350 where: short stacking energy: -139.005 Base-Backbone interact. energy: -0.239 local terms energy: -140.381170 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -501.282818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.282818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.853258 (E_RNA) where: Base-Base interactions energy: -381.257 where: short stacking energy: -148.440 Base-Backbone interact. energy: -0.722 local terms energy: -122.873779 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -413.285917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.285917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.147035 (E_RNA) where: Base-Base interactions energy: -299.194 where: short stacking energy: -98.898 Base-Backbone interact. energy: -0.216 local terms energy: -119.737083 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -344.562261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.562261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.845974 (E_RNA) where: Base-Base interactions energy: -259.619 where: short stacking energy: -101.475 Base-Backbone interact. energy: 0.210 local terms energy: -99.436766 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -19.111 Dist. restrs. and SS energy: 14.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -608.207420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.207420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.566926 (E_RNA) where: Base-Base interactions energy: -439.908 where: short stacking energy: -171.650 Base-Backbone interact. energy: -0.005 local terms energy: -168.654594 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -608.007514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.007514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.298255 (E_RNA) where: Base-Base interactions energy: -445.364 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.002 local terms energy: -164.627451 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -589.521825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.521825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.681400 (E_RNA) where: Base-Base interactions energy: -430.589 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.003 local terms energy: -159.088999 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -552.792384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.792384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.118421 (E_RNA) where: Base-Base interactions energy: -407.406 where: short stacking energy: -147.874 Base-Backbone interact. energy: 0.517 local terms energy: -146.229192 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -543.375575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.375575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.233313 (E_RNA) where: Base-Base interactions energy: -399.678 where: short stacking energy: -149.958 Base-Backbone interact. energy: -1.056 local terms energy: -143.499937 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -37.634 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: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -481.651546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.651546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.541600 (E_RNA) where: Base-Base interactions energy: -360.395 where: short stacking energy: -141.465 Base-Backbone interact. energy: -0.535 local terms energy: -127.611362 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 6.890 (S_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: 44 Temperature: 1.200000 Total energy: -505.560194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.560194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.019260 (E_RNA) where: Base-Base interactions energy: -374.281 where: short stacking energy: -137.487 Base-Backbone interact. energy: 0.024 local terms energy: -132.762386 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -483.401155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.401155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.329438 (E_RNA) where: Base-Base interactions energy: -358.890 where: short stacking energy: -126.340 Base-Backbone interact. energy: -0.329 local terms energy: -129.110426 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -371.512024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.512024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.930999 (E_RNA) where: Base-Base interactions energy: -275.290 where: short stacking energy: -96.034 Base-Backbone interact. energy: -1.105 local terms energy: -113.535616 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 18.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -390.311889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.311889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.297741 (E_RNA) where: Base-Base interactions energy: -294.566 where: short stacking energy: -106.616 Base-Backbone interact. energy: 0.093 local terms energy: -103.824933 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: 7.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -613.619390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.619390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.697836 (E_RNA) where: Base-Base interactions energy: -437.183 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.041 local terms energy: -176.885894 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -600.373736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.373736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.729548 (E_RNA) where: Base-Base interactions energy: -436.403 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.157 local terms energy: -164.169638 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -601.787624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.787624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.970203 (E_RNA) where: Base-Base interactions energy: -443.100 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.001 local terms energy: -158.869263 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -48.990 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: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -551.031886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.031886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.584545 (E_RNA) where: Base-Base interactions energy: -406.875 where: short stacking energy: -142.467 Base-Backbone interact. energy: 2.067 local terms energy: -146.776935 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -37.947 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: 45 Temperature: 1.100000 Total energy: -539.848464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.848464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.192527 (E_RNA) where: Base-Base interactions energy: -398.343 where: short stacking energy: -150.904 Base-Backbone interact. energy: 0.237 local terms energy: -143.087019 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -508.681098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.681098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.487573 (E_RNA) where: Base-Base interactions energy: -387.819 where: short stacking energy: -137.975 Base-Backbone interact. energy: -0.069 local terms energy: -123.599413 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 2.806 (S_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: 45 Temperature: 1.200000 Total energy: -487.040092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.040092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.510251 (E_RNA) where: Base-Base interactions energy: -363.368 where: short stacking energy: -123.814 Base-Backbone interact. energy: -0.014 local terms energy: -125.128607 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -477.751962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.751962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.359044 (E_RNA) where: Base-Base interactions energy: -360.107 where: short stacking energy: -131.969 Base-Backbone interact. energy: -0.333 local terms energy: -123.919682 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -422.996562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.996562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.152550 (E_RNA) where: Base-Base interactions energy: -331.259 where: short stacking energy: -117.197 Base-Backbone interact. energy: -0.267 local terms energy: -97.627443 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -9.965 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -419.995961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.995961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.084663 (E_RNA) where: Base-Base interactions energy: -307.027 where: short stacking energy: -118.827 Base-Backbone interact. energy: -0.329 local terms energy: -119.728384 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -603.730756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.730756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.798221 (E_RNA) where: Base-Base interactions energy: -446.521 where: short stacking energy: -169.547 Base-Backbone interact. energy: -0.042 local terms energy: -157.234645 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -48.266 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: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -599.711999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.711999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.873304 (E_RNA) where: Base-Base interactions energy: -444.525 where: short stacking energy: -173.980 Base-Backbone interact. energy: -0.000 local terms energy: -155.348275 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -600.361844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.361844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.535964 (E_RNA) where: Base-Base interactions energy: -442.514 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.000 local terms energy: -158.021576 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -564.525856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.525856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.206263 (E_RNA) where: Base-Base interactions energy: -416.194 where: short stacking energy: -150.955 Base-Backbone interact. energy: 1.409 local terms energy: -150.421357 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -41.739 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: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -528.304257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.304257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.647311 (E_RNA) where: Base-Base interactions energy: -388.077 where: short stacking energy: -143.429 Base-Backbone interact. energy: -0.076 local terms energy: -140.495112 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -37.259 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: 46 Temperature: 1.150000 Total energy: -522.492026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.492026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.194690 (E_RNA) where: Base-Base interactions energy: -383.267 where: short stacking energy: -141.881 Base-Backbone interact. energy: 0.288 local terms energy: -140.215535 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -479.174934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.174934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.343457 (E_RNA) where: Base-Base interactions energy: -360.628 where: short stacking energy: -139.541 Base-Backbone interact. energy: -0.798 local terms energy: -128.041223 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 8.169 (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: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -480.964350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.964350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.472758 (E_RNA) where: Base-Base interactions energy: -349.101 where: short stacking energy: -131.278 Base-Backbone interact. energy: -0.167 local terms energy: -135.205135 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -411.802351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.802351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.281010 (E_RNA) where: Base-Base interactions energy: -317.303 where: short stacking energy: -120.323 Base-Backbone interact. energy: 2.578 local terms energy: -104.556488 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -25.580 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -451.146220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.146220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.390117 (E_RNA) where: Base-Base interactions energy: -337.387 where: short stacking energy: -123.383 Base-Backbone interact. energy: -0.290 local terms energy: -116.713242 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -617.832007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.832007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.979412 (E_RNA) where: Base-Base interactions energy: -450.001 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.002 local terms energy: -168.590567 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -594.612197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.612197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.825511 (E_RNA) where: Base-Base interactions energy: -438.296 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.000 local terms energy: -156.529617 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -606.538217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.538217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.601145 (E_RNA) where: Base-Base interactions energy: -449.153 where: short stacking energy: -171.706 Base-Backbone interact. energy: -0.002 local terms energy: -158.374419 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -558.917187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.917187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.106017 (E_RNA) where: Base-Base interactions energy: -407.059 where: short stacking energy: -149.385 Base-Backbone interact. energy: -1.262 local terms energy: -150.785816 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -526.542036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.542036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.328700 (E_RNA) where: Base-Base interactions energy: -376.317 where: short stacking energy: -134.781 Base-Backbone interact. energy: -0.117 local terms energy: -150.895146 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -39.115 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: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -540.620803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.620803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.605515 (E_RNA) where: Base-Base interactions energy: -387.878 where: short stacking energy: -138.769 Base-Backbone interact. energy: -0.955 local terms energy: -154.772297 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -494.799363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.799363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.303898 (E_RNA) where: Base-Base interactions energy: -372.800 where: short stacking energy: -139.130 Base-Backbone interact. energy: -0.511 local terms energy: -127.992507 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -484.760112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.760112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.440329 (E_RNA) where: Base-Base interactions energy: -363.760 where: short stacking energy: -131.273 Base-Backbone interact. energy: -0.320 local terms energy: -125.359986 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -431.683494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.683494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.539609 (E_RNA) where: Base-Base interactions energy: -322.259 where: short stacking energy: -114.368 Base-Backbone interact. energy: 2.846 local terms energy: -119.126583 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -429.820874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.820874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.646726 (E_RNA) where: Base-Base interactions energy: -328.717 where: short stacking energy: -127.154 Base-Backbone interact. energy: -0.043 local terms energy: -106.886718 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 5.826 (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: 48 Temperature: 0.900000 Total energy: -613.022908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.022908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.377631 (E_RNA) where: Base-Base interactions energy: -440.859 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.001 local terms energy: -172.517278 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -600.481861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.481861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.683222 (E_RNA) where: Base-Base interactions energy: -440.037 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.005 local terms energy: -160.641745 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -602.866872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.866872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.113954 (E_RNA) where: Base-Base interactions energy: -439.379 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.001 local terms energy: -163.734300 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -49.567 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: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -575.037532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.037532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.509450 (E_RNA) where: Base-Base interactions energy: -423.282 where: short stacking energy: -158.256 Base-Backbone interact. energy: 1.250 local terms energy: -153.477051 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -538.808144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.808144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.084582 (E_RNA) where: Base-Base interactions energy: -391.290 where: short stacking energy: -144.471 Base-Backbone interact. energy: 0.097 local terms energy: -148.891352 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -514.373822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.373822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.658875 (E_RNA) where: Base-Base interactions energy: -374.435 where: short stacking energy: -139.422 Base-Backbone interact. energy: -0.013 local terms energy: -142.210867 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 2.285 (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: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -492.614848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.614848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.004763 (E_RNA) where: Base-Base interactions energy: -376.228 where: short stacking energy: -138.715 Base-Backbone interact. energy: -0.301 local terms energy: -118.476385 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 2.390 (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: 48 Temperature: 1.250000 Total energy: -481.922939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.922939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.976605 (E_RNA) where: Base-Base interactions energy: -349.211 where: short stacking energy: -131.567 Base-Backbone interact. energy: 0.046 local terms energy: -141.811592 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 9.054 (S_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: 48 Temperature: 1.300000 Total energy: -436.139919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.139919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.228273 (E_RNA) where: Base-Base interactions energy: -326.746 where: short stacking energy: -109.485 Base-Backbone interact. energy: -0.107 local terms energy: -115.375730 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -27.876 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -404.541763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.541763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.264909 (E_RNA) where: Base-Base interactions energy: -311.848 where: short stacking energy: -102.579 Base-Backbone interact. energy: 3.094 local terms energy: -99.510831 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -26.342 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -618.803040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.803040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.026872 (E_RNA) where: Base-Base interactions energy: -449.646 where: short stacking energy: -176.880 Base-Backbone interact. energy: -0.001 local terms energy: -169.380023 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -50.379 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: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -596.502578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.502578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.885709 (E_RNA) where: Base-Base interactions energy: -435.855 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.000 local terms energy: -161.683948 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.383 (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: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -592.967167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.967167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.145759 (E_RNA) where: Base-Base interactions energy: -437.623 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.010 local terms energy: -155.513450 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -572.089738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.089738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.208835 (E_RNA) where: Base-Base interactions energy: -429.433 where: short stacking energy: -155.245 Base-Backbone interact. energy: 1.437 local terms energy: -144.212799 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -41.743 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: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -532.436689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.436689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.665933 (E_RNA) where: Base-Base interactions energy: -389.866 where: short stacking energy: -142.772 Base-Backbone interact. energy: -0.138 local terms energy: -142.661656 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -41.329 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: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -516.016666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.016666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.163100 (E_RNA) where: Base-Base interactions energy: -397.023 where: short stacking energy: -143.093 Base-Backbone interact. energy: 5.323 local terms energy: -125.463546 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -484.535731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.535731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.699947 (E_RNA) where: Base-Base interactions energy: -358.346 where: short stacking energy: -129.016 Base-Backbone interact. energy: 0.596 local terms energy: -130.949473 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 4.164 (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: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -454.160534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.160534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.264449 (E_RNA) where: Base-Base interactions energy: -338.228 where: short stacking energy: -129.368 Base-Backbone interact. energy: -1.055 local terms energy: -123.009659 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 8.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -448.225154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.225154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.638907 (E_RNA) where: Base-Base interactions energy: -334.704 where: short stacking energy: -124.229 Base-Backbone interact. energy: -0.653 local terms energy: -117.281955 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -381.506568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.506568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.172347 (E_RNA) where: Base-Base interactions energy: -292.001 where: short stacking energy: -98.567 Base-Backbone interact. energy: 7.927 local terms energy: -105.098479 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -21.385 Dist. restrs. and SS energy: 7.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -618.860256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.860256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.028527 (E_RNA) where: Base-Base interactions energy: -450.680 where: short stacking energy: -171.577 Base-Backbone interact. energy: -0.001 local terms energy: -168.348430 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -49.897 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: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -601.051187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.051187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.344950 (E_RNA) where: Base-Base interactions energy: -440.419 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.239 local terms energy: -160.687857 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -596.285619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.285619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.635571 (E_RNA) where: Base-Base interactions energy: -433.593 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.001 local terms energy: -163.457516 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -548.652407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.652407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.999675 (E_RNA) where: Base-Base interactions energy: -409.399 where: short stacking energy: -143.865 Base-Backbone interact. energy: 0.803 local terms energy: -140.404152 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -532.980667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.980667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.707977 (E_RNA) where: Base-Base interactions energy: -389.960 where: short stacking energy: -143.320 Base-Backbone interact. energy: 3.370 local terms energy: -147.118342 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -530.429243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.429243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.782245 (E_RNA) where: Base-Base interactions energy: -400.116 where: short stacking energy: -145.064 Base-Backbone interact. energy: 4.621 local terms energy: -135.287404 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -36.751 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: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -492.138427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.138427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.133360 (E_RNA) where: Base-Base interactions energy: -367.673 where: short stacking energy: -136.483 Base-Backbone interact. energy: -0.177 local terms energy: -125.283668 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -494.460041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.460041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.315770 (E_RNA) where: Base-Base interactions energy: -362.218 where: short stacking energy: -136.425 Base-Backbone interact. energy: -1.264 local terms energy: -136.541407 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 4.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -426.608368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.608368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.904512 (E_RNA) where: Base-Base interactions energy: -324.429 where: short stacking energy: -109.919 Base-Backbone interact. energy: -0.869 local terms energy: -108.607073 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 7.296 (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: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -415.756049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.756049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.490621 (E_RNA) where: Base-Base interactions energy: -311.150 where: short stacking energy: -111.181 Base-Backbone interact. energy: -0.189 local terms energy: -112.151374 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 7.735 (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: 51 Temperature: 0.900000 Total energy: -609.819632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.819632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.283363 (E_RNA) where: Base-Base interactions energy: -440.617 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.239 local terms energy: -169.427977 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -605.634817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.634817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.884942 (E_RNA) where: Base-Base interactions energy: -445.695 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.083 local terms energy: -160.106373 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -49.614 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: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -599.872017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.872017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.093381 (E_RNA) where: Base-Base interactions energy: -433.496 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.000 local terms energy: -166.964440 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -574.528635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.528635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.933335 (E_RNA) where: Base-Base interactions energy: -416.763 where: short stacking energy: -152.750 Base-Backbone interact. energy: -0.738 local terms energy: -157.432108 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -526.233491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.233491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.221573 (E_RNA) where: Base-Base interactions energy: -386.137 where: short stacking energy: -141.024 Base-Backbone interact. energy: -0.254 local terms energy: -140.830040 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -497.102317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.102317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.373321 (E_RNA) where: Base-Base interactions energy: -363.116 where: short stacking energy: -129.827 Base-Backbone interact. energy: 3.141 local terms energy: -138.399080 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -524.743924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.743924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.636883 (E_RNA) where: Base-Base interactions energy: -398.837 where: short stacking energy: -144.399 Base-Backbone interact. energy: 3.379 local terms energy: -130.178802 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -474.973193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.973193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.061950 (E_RNA) where: Base-Base interactions energy: -346.967 where: short stacking energy: -133.941 Base-Backbone interact. energy: 0.654 local terms energy: -134.906267 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -392.913206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.913206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.910720 (E_RNA) where: Base-Base interactions energy: -293.005 where: short stacking energy: -104.995 Base-Backbone interact. energy: -0.355 local terms energy: -108.931946 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -26.304 Dist. restrs. and SS energy: 7.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -417.519214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.519214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.770613 (E_RNA) where: Base-Base interactions energy: -317.086 where: short stacking energy: -111.003 Base-Backbone interact. energy: 1.231 local terms energy: -103.916023 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -29.778 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -613.356772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.356772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.549169 (E_RNA) where: Base-Base interactions energy: -451.754 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.077 local terms energy: -161.717638 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -598.802855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.802855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.207983 (E_RNA) where: Base-Base interactions energy: -436.517 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.004 local terms energy: -162.686881 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -561.485593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.485593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.855575 (E_RNA) where: Base-Base interactions energy: -409.487 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.436 local terms energy: -151.932545 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -587.772295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.772295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.252653 (E_RNA) where: Base-Base interactions energy: -417.941 where: short stacking energy: -158.690 Base-Backbone interact. energy: -0.042 local terms energy: -170.269530 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -517.408777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.408777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.027655 (E_RNA) where: Base-Base interactions energy: -372.892 where: short stacking energy: -138.884 Base-Backbone interact. energy: 0.024 local terms energy: -146.160294 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -525.360378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.360378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.909248 (E_RNA) where: Base-Base interactions energy: -390.660 where: short stacking energy: -144.287 Base-Backbone interact. energy: -1.059 local terms energy: -134.190048 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -38.906 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: 52 Temperature: 1.200000 Total energy: -486.813913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.813913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.917214 (E_RNA) where: Base-Base interactions energy: -362.445 where: short stacking energy: -139.248 Base-Backbone interact. energy: -0.918 local terms energy: -131.553978 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 8.103 (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: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -525.616333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.616333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.553788 (E_RNA) where: Base-Base interactions energy: -398.469 where: short stacking energy: -143.968 Base-Backbone interact. energy: 1.612 local terms energy: -130.696696 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -427.395777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.395777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.476734 (E_RNA) where: Base-Base interactions energy: -309.386 where: short stacking energy: -116.898 Base-Backbone interact. energy: -1.369 local terms energy: -123.721950 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -380.488998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.488998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.304296 (E_RNA) where: Base-Base interactions energy: -270.296 where: short stacking energy: -106.770 Base-Backbone interact. energy: -1.236 local terms energy: -120.816788 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: 11.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -615.212493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.212493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.779952 (E_RNA) where: Base-Base interactions energy: -446.074 where: short stacking energy: -172.351 Base-Backbone interact. energy: -0.000 local terms energy: -169.705319 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -600.191635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.191635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.850651 (E_RNA) where: Base-Base interactions energy: -429.554 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.008 local terms energy: -171.289587 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -49.482 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: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -563.115549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.115549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.373936 (E_RNA) where: Base-Base interactions energy: -409.799 where: short stacking energy: -152.245 Base-Backbone interact. energy: 0.301 local terms energy: -153.876045 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -590.961111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.961111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.293465 (E_RNA) where: Base-Base interactions energy: -430.709 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.003 local terms energy: -161.179169 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -515.008689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.008689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.719704 (E_RNA) where: Base-Base interactions energy: -378.062 where: short stacking energy: -145.679 Base-Backbone interact. energy: 0.321 local terms energy: -138.979314 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -494.198162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.198162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.220953 (E_RNA) where: Base-Base interactions energy: -367.576 where: short stacking energy: -132.760 Base-Backbone interact. energy: 0.115 local terms energy: -129.759899 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -503.372180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.372180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.210802 (E_RNA) where: Base-Base interactions energy: -373.390 where: short stacking energy: -132.359 Base-Backbone interact. energy: -0.012 local terms energy: -131.808722 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 1.839 (S_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: 53 Temperature: 1.250000 Total energy: -499.728200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.728200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.361927 (E_RNA) where: Base-Base interactions energy: -367.916 where: short stacking energy: -138.421 Base-Backbone interact. energy: -0.711 local terms energy: -133.735034 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 2.634 (S_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: 53 Temperature: 1.300000 Total energy: -440.335489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.335489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.396577 (E_RNA) where: Base-Base interactions energy: -340.616 where: short stacking energy: -121.095 Base-Backbone interact. energy: 2.180 local terms energy: -105.960990 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -397.645501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.645501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.248061 (E_RNA) where: Base-Base interactions energy: -286.348 where: short stacking energy: -106.081 Base-Backbone interact. energy: -2.872 local terms energy: -114.027955 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 5.603 (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: 54 Temperature: 0.900000 Total energy: -612.301255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.301255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.604205 (E_RNA) where: Base-Base interactions energy: -444.606 where: short stacking energy: -174.313 Base-Backbone interact. energy: -0.019 local terms energy: -167.978479 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -609.826496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.826496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.190048 (E_RNA) where: Base-Base interactions energy: -445.408 where: short stacking energy: -174.043 Base-Backbone interact. energy: -0.001 local terms energy: -164.781383 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -604.390906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.390906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.639343 (E_RNA) where: Base-Base interactions energy: -442.185 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.001 local terms energy: -166.266610 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.813 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -555.737919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.737919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.230668 (E_RNA) where: Base-Base interactions energy: -407.470 where: short stacking energy: -151.798 Base-Backbone interact. energy: -1.107 local terms energy: -147.653868 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -511.060505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.060505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.001597 (E_RNA) where: Base-Base interactions energy: -378.404 where: short stacking energy: -144.180 Base-Backbone interact. energy: -1.160 local terms energy: -133.437760 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -506.514387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.514387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.856721 (E_RNA) where: Base-Base interactions energy: -366.722 where: short stacking energy: -132.347 Base-Backbone interact. energy: -1.211 local terms energy: -142.923543 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -518.335177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.335177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.908709 (E_RNA) where: Base-Base interactions energy: -384.542 where: short stacking energy: -136.258 Base-Backbone interact. energy: 2.468 local terms energy: -138.834956 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -496.923904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.923904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.058727 (E_RNA) where: Base-Base interactions energy: -375.172 where: short stacking energy: -132.572 Base-Backbone interact. energy: 1.849 local terms energy: -127.735977 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 4.135 (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: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -448.055116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.055116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.614189 (E_RNA) where: Base-Base interactions energy: -337.074 where: short stacking energy: -120.187 Base-Backbone interact. energy: 1.333 local terms energy: -118.873057 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -407.283341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.283341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.312423 (E_RNA) where: Base-Base interactions energy: -297.681 where: short stacking energy: -110.590 Base-Backbone interact. energy: -1.299 local terms energy: -120.386084 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 12.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -608.686452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.686452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.127687 (E_RNA) where: Base-Base interactions energy: -442.449 where: short stacking energy: -171.754 Base-Backbone interact. energy: -0.001 local terms energy: -166.906196 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -602.496801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.496801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.989371 (E_RNA) where: Base-Base interactions energy: -443.936 where: short stacking energy: -174.156 Base-Backbone interact. energy: -0.135 local terms energy: -160.619450 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -600.833519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.833519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.140475 (E_RNA) where: Base-Base interactions energy: -450.442 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.122 local terms energy: -150.576495 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -50.786 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: 55 Temperature: 1.050000 Total energy: -549.289532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.289532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.766354 (E_RNA) where: Base-Base interactions energy: -411.941 where: short stacking energy: -149.861 Base-Backbone interact. energy: 3.575 local terms energy: -141.399585 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -522.481655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.481655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.365575 (E_RNA) where: Base-Base interactions energy: -386.074 where: short stacking energy: -142.653 Base-Backbone interact. energy: -0.981 local terms energy: -136.311006 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -527.391709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.391709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.677055 (E_RNA) where: Base-Base interactions energy: -384.191 where: short stacking energy: -140.994 Base-Backbone interact. energy: -0.156 local terms energy: -144.329396 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 1.285 (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: 55 Temperature: 1.200000 Total energy: -486.659809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.659809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.470081 (E_RNA) where: Base-Base interactions energy: -363.573 where: short stacking energy: -135.089 Base-Backbone interact. energy: -1.134 local terms energy: -132.763531 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 10.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -506.466521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.466521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.308094 (E_RNA) where: Base-Base interactions energy: -377.801 where: short stacking energy: -133.212 Base-Backbone interact. energy: 0.666 local terms energy: -130.173707 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -463.804825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.804825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.653941 (E_RNA) where: Base-Base interactions energy: -340.062 where: short stacking energy: -119.373 Base-Backbone interact. energy: 0.470 local terms energy: -129.061667 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -380.505286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.505286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.063124 (E_RNA) where: Base-Base interactions energy: -264.981 where: short stacking energy: -95.150 Base-Backbone interact. energy: -0.386 local terms energy: -125.160001 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -599.658537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.658537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.772966 (E_RNA) where: Base-Base interactions energy: -435.114 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.007 local terms energy: -164.651601 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -49.326 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: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -606.238793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.238793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.656187 (E_RNA) where: Base-Base interactions energy: -439.585 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.003 local terms energy: -167.067920 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -602.879911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.879911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.049821 (E_RNA) where: Base-Base interactions energy: -445.895 where: short stacking energy: -170.527 Base-Backbone interact. energy: -0.123 local terms energy: -157.032072 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -47.632 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: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -566.840519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.840519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.419235 (E_RNA) where: Base-Base interactions energy: -429.137 where: short stacking energy: -157.612 Base-Backbone interact. energy: 2.485 local terms energy: -140.767303 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -41.889 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: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -546.964598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.964598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.282464 (E_RNA) where: Base-Base interactions energy: -405.427 where: short stacking energy: -139.740 Base-Backbone interact. energy: -0.453 local terms energy: -141.402258 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -38.936 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: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -507.836542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.836542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.945460 (E_RNA) where: Base-Base interactions energy: -374.364 where: short stacking energy: -137.701 Base-Backbone interact. energy: -0.743 local terms energy: -133.838207 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -510.208006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.208006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.545189 (E_RNA) where: Base-Base interactions energy: -384.531 where: short stacking energy: -135.052 Base-Backbone interact. energy: -0.457 local terms energy: -126.557906 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -481.924691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.924691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.666600 (E_RNA) where: Base-Base interactions energy: -350.035 where: short stacking energy: -136.946 Base-Backbone interact. energy: 0.243 local terms energy: -139.874561 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 7.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -451.367861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.367861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.774083 (E_RNA) where: Base-Base interactions energy: -329.403 where: short stacking energy: -116.435 Base-Backbone interact. energy: -0.093 local terms energy: -125.277484 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -381.134635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.134635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.787426 (E_RNA) where: Base-Base interactions energy: -284.490 where: short stacking energy: -95.541 Base-Backbone interact. energy: -0.600 local terms energy: -110.368683 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: 10.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.671 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -602.527998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.527998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.733416 (E_RNA) where: Base-Base interactions energy: -442.952 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.046 local terms energy: -159.879115 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -605.822018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.822018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.962658 (E_RNA) where: Base-Base interactions energy: -443.164 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.001 local terms energy: -162.797566 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -597.618489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.618489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.941394 (E_RNA) where: Base-Base interactions energy: -436.997 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.025 local terms energy: -160.919384 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -49.210 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: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -558.402482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.402482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.691868 (E_RNA) where: Base-Base interactions energy: -408.325 where: short stacking energy: -149.392 Base-Backbone interact. energy: -0.594 local terms energy: -149.772574 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -40.122 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: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -547.420401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.420401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.834916 (E_RNA) where: Base-Base interactions energy: -408.355 where: short stacking energy: -148.372 Base-Backbone interact. energy: -0.198 local terms energy: -139.282275 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -520.691702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.691702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.535623 (E_RNA) where: Base-Base interactions energy: -389.122 where: short stacking energy: -139.727 Base-Backbone interact. energy: -0.410 local terms energy: -134.003492 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -512.363577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.363577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.873861 (E_RNA) where: Base-Base interactions energy: -385.070 where: short stacking energy: -133.287 Base-Backbone interact. energy: 1.011 local terms energy: -130.814296 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 2.510 (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: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -471.830042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.830042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.700949 (E_RNA) where: Base-Base interactions energy: -352.410 where: short stacking energy: -131.224 Base-Backbone interact. energy: -0.537 local terms energy: -124.753280 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -442.845426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.845426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.590470 (E_RNA) where: Base-Base interactions energy: -330.455 where: short stacking energy: -119.380 Base-Backbone interact. energy: -1.307 local terms energy: -117.828516 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -396.312529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.312529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.606096 (E_RNA) where: Base-Base interactions energy: -292.946 where: short stacking energy: -96.629 Base-Backbone interact. energy: 0.107 local terms energy: -111.938521 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -30.426 Dist. restrs. and SS energy: 7.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -603.537552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.537552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.716538 (E_RNA) where: Base-Base interactions energy: -436.074 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.157 local terms energy: -167.486192 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -593.708151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.708151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.837608 (E_RNA) where: Base-Base interactions energy: -431.067 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.002 local terms energy: -162.768760 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -589.345279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.345279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.610055 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.007 local terms energy: -159.826114 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -557.405363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.405363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.509575 (E_RNA) where: Base-Base interactions energy: -409.773 where: short stacking energy: -154.001 Base-Backbone interact. energy: 2.094 local terms energy: -150.830850 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -558.691092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.691092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.742432 (E_RNA) where: Base-Base interactions energy: -410.740 where: short stacking energy: -144.134 Base-Backbone interact. energy: -1.633 local terms energy: -147.368784 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -515.828682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.828682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.074767 (E_RNA) where: Base-Base interactions energy: -388.198 where: short stacking energy: -138.531 Base-Backbone interact. energy: 1.051 local terms energy: -130.928253 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -510.139392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.139392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.476885 (E_RNA) where: Base-Base interactions energy: -373.282 where: short stacking energy: -132.272 Base-Backbone interact. energy: -0.073 local terms energy: -140.121919 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -480.517836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.517836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.210836 (E_RNA) where: Base-Base interactions energy: -360.292 where: short stacking energy: -134.112 Base-Backbone interact. energy: -0.677 local terms energy: -126.242065 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 6.693 (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: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -426.703615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.703615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.504352 (E_RNA) where: Base-Base interactions energy: -314.359 where: short stacking energy: -116.430 Base-Backbone interact. energy: -0.157 local terms energy: -118.987587 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -29.840 Dist. restrs. and SS energy: 6.801 (S_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: 58 Temperature: 1.350000 Total energy: -402.654536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.654536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.260364 (E_RNA) where: Base-Base interactions energy: -285.130 where: short stacking energy: -96.483 Base-Backbone interact. energy: -0.374 local terms energy: -123.756946 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 6.606 (S_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: 59 Temperature: 0.900000 Total energy: -607.471947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.471947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.640028 (E_RNA) where: Base-Base interactions energy: -447.691 where: short stacking energy: -171.287 Base-Backbone interact. energy: -0.001 local terms energy: -159.947634 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -49.166 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: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -594.814243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.814243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.862831 (E_RNA) where: Base-Base interactions energy: -440.022 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.001 local terms energy: -154.840149 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -48.097 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: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -594.487515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.487515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.661833 (E_RNA) where: Base-Base interactions energy: -440.004 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.010 local terms energy: -154.647576 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -560.648396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.648396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.527751 (E_RNA) where: Base-Base interactions energy: -411.189 where: short stacking energy: -145.932 Base-Backbone interact. energy: -1.223 local terms energy: -149.115139 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -543.988950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.988950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.293408 (E_RNA) where: Base-Base interactions energy: -398.406 where: short stacking energy: -144.723 Base-Backbone interact. energy: 1.432 local terms energy: -147.318888 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -508.690341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.690341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.691514 (E_RNA) where: Base-Base interactions energy: -379.076 where: short stacking energy: -145.733 Base-Backbone interact. energy: 1.537 local terms energy: -133.152358 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -507.597538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.597538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.904368 (E_RNA) where: Base-Base interactions energy: -363.471 where: short stacking energy: -135.838 Base-Backbone interact. energy: -0.573 local terms energy: -144.860172 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 1.307 (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: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -476.048490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.048490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.893355 (E_RNA) where: Base-Base interactions energy: -346.186 where: short stacking energy: -131.594 Base-Backbone interact. energy: -0.435 local terms energy: -136.271833 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -431.482491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.482491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.422086 (E_RNA) where: Base-Base interactions energy: -312.676 where: short stacking energy: -109.528 Base-Backbone interact. energy: -0.724 local terms energy: -127.094810 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 7.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -429.535847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.535847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.312798 (E_RNA) where: Base-Base interactions energy: -322.578 where: short stacking energy: -108.849 Base-Backbone interact. energy: -1.121 local terms energy: -111.613567 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -593.593167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.593167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.872549 (E_RNA) where: Base-Base interactions energy: -439.749 where: short stacking energy: -170.949 Base-Backbone interact. energy: -0.007 local terms energy: -154.116379 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -606.102837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.102837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.366995 (E_RNA) where: Base-Base interactions energy: -445.180 where: short stacking energy: -168.608 Base-Backbone interact. energy: -0.004 local terms energy: -161.183000 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -50.804 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: 60 Temperature: 1.000000 Total energy: -589.066017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.066017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.365438 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.575 local terms energy: -161.531489 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -553.893609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.893609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.661408 (E_RNA) where: Base-Base interactions energy: -415.291 where: short stacking energy: -148.601 Base-Backbone interact. energy: 0.179 local terms energy: -139.549811 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -41.365 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: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -534.722763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.722763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.191649 (E_RNA) where: Base-Base interactions energy: -397.086 where: short stacking energy: -146.449 Base-Backbone interact. energy: 1.657 local terms energy: -139.762179 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -38.543 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: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -544.223121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.223121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.472485 (E_RNA) where: Base-Base interactions energy: -402.462 where: short stacking energy: -142.908 Base-Backbone interact. energy: 0.451 local terms energy: -142.461706 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -476.732092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.732092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.002044 (E_RNA) where: Base-Base interactions energy: -348.366 where: short stacking energy: -128.918 Base-Backbone interact. energy: -0.940 local terms energy: -133.695142 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -478.809265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.809265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.806270 (E_RNA) where: Base-Base interactions energy: -363.098 where: short stacking energy: -124.208 Base-Backbone interact. energy: 5.647 local terms energy: -122.355223 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -438.377697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.377697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.256524 (E_RNA) where: Base-Base interactions energy: -318.518 where: short stacking energy: -121.901 Base-Backbone interact. energy: 4.319 local terms energy: -134.057113 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 9.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -408.232445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.232445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.672151 (E_RNA) where: Base-Base interactions energy: -305.633 where: short stacking energy: -106.383 Base-Backbone interact. energy: -0.364 local terms energy: -105.675145 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -603.668704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.668704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.938594 (E_RNA) where: Base-Base interactions energy: -435.984 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.002 local terms energy: -167.952086 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -608.954022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.954022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.052256 (E_RNA) where: Base-Base interactions energy: -447.136 where: short stacking energy: -171.353 Base-Backbone interact. energy: -0.001 local terms energy: -161.915078 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -48.786 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: 61 Temperature: 1.000000 Total energy: -598.623002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.623002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.735356 (E_RNA) where: Base-Base interactions energy: -441.097 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.000 local terms energy: -157.638057 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -558.637124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.637124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.152004 (E_RNA) where: Base-Base interactions energy: -416.050 where: short stacking energy: -152.007 Base-Backbone interact. energy: -0.645 local terms energy: -142.457209 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -42.119 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: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -526.939600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.939600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.620261 (E_RNA) where: Base-Base interactions energy: -397.929 where: short stacking energy: -143.296 Base-Backbone interact. energy: -0.291 local terms energy: -133.400992 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -538.754412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.754412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.414215 (E_RNA) where: Base-Base interactions energy: -391.767 where: short stacking energy: -141.954 Base-Backbone interact. energy: -0.301 local terms energy: -147.345733 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -479.658897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.658897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.356742 (E_RNA) where: Base-Base interactions energy: -355.817 where: short stacking energy: -137.066 Base-Backbone interact. energy: -0.807 local terms energy: -133.733452 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 10.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -483.650632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.650632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.394572 (E_RNA) where: Base-Base interactions energy: -363.598 where: short stacking energy: -126.649 Base-Backbone interact. energy: -0.942 local terms energy: -120.854592 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -443.359844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.359844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.992926 (E_RNA) where: Base-Base interactions energy: -340.449 where: short stacking energy: -125.245 Base-Backbone interact. energy: 1.381 local terms energy: -106.925101 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -429.720774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.720774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.500405 (E_RNA) where: Base-Base interactions energy: -319.252 where: short stacking energy: -105.744 Base-Backbone interact. energy: -0.551 local terms energy: -112.698020 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -31.430 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -617.846372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.846372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.045927 (E_RNA) where: Base-Base interactions energy: -448.062 where: short stacking energy: -177.183 Base-Backbone interact. energy: -0.001 local terms energy: -169.983013 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -52.420 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: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -603.443680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.443680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.493630 (E_RNA) where: Base-Base interactions energy: -441.314 where: short stacking energy: -168.939 Base-Backbone interact. energy: -0.003 local terms energy: -162.176989 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -594.340055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.340055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.433450 (E_RNA) where: Base-Base interactions energy: -439.931 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.000 local terms energy: -154.502153 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -554.681445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.681445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.735328 (E_RNA) where: Base-Base interactions energy: -414.197 where: short stacking energy: -160.119 Base-Backbone interact. energy: 5.057 local terms energy: -146.595923 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -42.187 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: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -530.621750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.621750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.115882 (E_RNA) where: Base-Base interactions energy: -394.844 where: short stacking energy: -141.801 Base-Backbone interact. energy: -0.257 local terms energy: -136.014365 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -540.690916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.690916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.042985 (E_RNA) where: Base-Base interactions energy: -406.131 where: short stacking energy: -144.966 Base-Backbone interact. energy: 1.659 local terms energy: -136.570627 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -499.786700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.786700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.498365 (E_RNA) where: Base-Base interactions energy: -364.920 where: short stacking energy: -131.588 Base-Backbone interact. energy: -0.683 local terms energy: -135.895790 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -465.815632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.815632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.683011 (E_RNA) where: Base-Base interactions energy: -337.577 where: short stacking energy: -121.653 Base-Backbone interact. energy: -0.767 local terms energy: -134.339041 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 6.867 (S_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: 62 Temperature: 1.300000 Total energy: -432.296458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.296458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.481558 (E_RNA) where: Base-Base interactions energy: -312.958 where: short stacking energy: -120.632 Base-Backbone interact. energy: 2.675 local terms energy: -128.198521 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 6.185 (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: 62 Temperature: 1.350000 Total energy: -403.436526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.436526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.624724 (E_RNA) where: Base-Base interactions energy: -287.248 where: short stacking energy: -107.205 Base-Backbone interact. energy: -1.866 local terms energy: -128.510242 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 14.188 (S_DIST_RNA) chem. 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: -609.626491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.626491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.697595 (E_RNA) where: Base-Base interactions energy: -446.069 where: short stacking energy: -176.314 Base-Backbone interact. energy: -0.855 local terms energy: -162.773915 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -50.108 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: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -594.095733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.095733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.366775 (E_RNA) where: Base-Base interactions energy: -435.794 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.002 local terms energy: -158.570997 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -46.794 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: 63 Temperature: 1.000000 Total energy: -594.427829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.427829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.709290 (E_RNA) where: Base-Base interactions energy: -436.531 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.000 local terms energy: -158.177765 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -557.675895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.675895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.152157 (E_RNA) where: Base-Base interactions energy: -413.638 where: short stacking energy: -148.938 Base-Backbone interact. energy: -0.306 local terms energy: -144.208267 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -41.660 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: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -537.556348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.556348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.034430 (E_RNA) where: Base-Base interactions energy: -400.236 where: short stacking energy: -147.609 Base-Backbone interact. energy: -0.821 local terms energy: -136.977273 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -525.539931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.539931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.254958 (E_RNA) where: Base-Base interactions energy: -392.444 where: short stacking energy: -144.140 Base-Backbone interact. energy: -0.619 local terms energy: -133.191445 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -39.300 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: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -534.275568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.275568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.985959 (E_RNA) where: Base-Base interactions energy: -396.123 where: short stacking energy: -150.153 Base-Backbone interact. energy: 0.414 local terms energy: -139.277011 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -41.975 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: 63 Temperature: 1.250000 Total energy: -476.844806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.844806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.321160 (E_RNA) where: Base-Base interactions energy: -350.837 where: short stacking energy: -127.323 Base-Backbone interact. energy: -1.823 local terms energy: -131.660990 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 7.476 (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: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -432.239014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.239014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.275050 (E_RNA) where: Base-Base interactions energy: -311.632 where: short stacking energy: -116.194 Base-Backbone interact. energy: -0.072 local terms energy: -129.570999 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 9.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -417.312317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.312317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.593533 (E_RNA) where: Base-Base interactions energy: -314.772 where: short stacking energy: -116.819 Base-Backbone interact. energy: -0.514 local terms energy: -113.307014 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 11.281 (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: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -605.335888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.335888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.706600 (E_RNA) where: Base-Base interactions energy: -446.369 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.001 local terms energy: -159.337265 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -50.516 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: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -606.340454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.340454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.486437 (E_RNA) where: Base-Base interactions energy: -449.087 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.169 local terms energy: -157.230241 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -48.937 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: 64 Temperature: 1.000000 Total energy: -567.170044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.170044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.197009 (E_RNA) where: Base-Base interactions energy: -416.710 where: short stacking energy: -154.393 Base-Backbone interact. energy: 2.980 local terms energy: -154.466700 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -587.585724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.585724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.024928 (E_RNA) where: Base-Base interactions energy: -427.273 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.001 local terms energy: -160.751461 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -532.732611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.732611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.351509 (E_RNA) where: Base-Base interactions energy: -396.443 where: short stacking energy: -142.593 Base-Backbone interact. energy: -1.042 local terms energy: -135.866840 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -36.548 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: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -533.666778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.666778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.967944 (E_RNA) where: Base-Base interactions energy: -399.577 where: short stacking energy: -144.168 Base-Backbone interact. energy: -0.062 local terms energy: -134.328518 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -536.013584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.013584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.272373 (E_RNA) where: Base-Base interactions energy: -399.505 where: short stacking energy: -146.622 Base-Backbone interact. energy: -0.451 local terms energy: -137.315613 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -484.050826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.050826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.078742 (E_RNA) where: Base-Base interactions energy: -352.140 where: short stacking energy: -129.200 Base-Backbone interact. energy: 0.404 local terms energy: -135.341992 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 3.028 (S_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: 64 Temperature: 1.300000 Total energy: -429.856590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.856590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.471575 (E_RNA) where: Base-Base interactions energy: -315.473 where: short stacking energy: -114.603 Base-Backbone interact. energy: -0.542 local terms energy: -119.168773 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -416.962187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.962187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.555448 (E_RNA) where: Base-Base interactions energy: -307.197 where: short stacking energy: -107.675 Base-Backbone interact. energy: 0.343 local terms energy: -114.702271 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -29.779 Dist. restrs. and SS energy: 4.593 (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: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -604.053410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.053410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.176457 (E_RNA) where: Base-Base interactions energy: -444.745 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.361 local terms energy: -159.160020 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -605.153423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.153423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.236129 (E_RNA) where: Base-Base interactions energy: -440.673 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.001 local terms energy: -164.561612 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -572.058947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.058947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.691040 (E_RNA) where: Base-Base interactions energy: -425.674 where: short stacking energy: -152.068 Base-Backbone interact. energy: 2.966 local terms energy: -149.982151 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -41.168 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: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -526.028557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.028557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.310908 (E_RNA) where: Base-Base interactions energy: -391.378 where: short stacking energy: -142.599 Base-Backbone interact. energy: 1.103 local terms energy: -139.036366 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -579.995494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.995494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.447353 (E_RNA) where: Base-Base interactions energy: -426.626 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.001 local terms energy: -153.820937 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -530.056293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.056293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.147548 (E_RNA) where: Base-Base interactions energy: -398.330 where: short stacking energy: -139.150 Base-Backbone interact. energy: 5.858 local terms energy: -138.675205 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -532.014145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.014145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.522696 (E_RNA) where: Base-Base interactions energy: -397.178 where: short stacking energy: -145.955 Base-Backbone interact. energy: 1.787 local terms energy: -137.131877 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -420.460325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.460325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.459080 (E_RNA) where: Base-Base interactions energy: -302.052 where: short stacking energy: -107.962 Base-Backbone interact. energy: -0.272 local terms energy: -126.972298 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.838 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -456.805775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.805775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.434778 (E_RNA) where: Base-Base interactions energy: -336.366 where: short stacking energy: -119.829 Base-Backbone interact. energy: 0.981 local terms energy: -128.048934 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -424.386370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.386370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.593711 (E_RNA) where: Base-Base interactions energy: -313.129 where: short stacking energy: -112.826 Base-Backbone interact. energy: 0.588 local terms energy: -116.052560 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -30.830 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -603.250791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.250791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.687950 (E_RNA) where: Base-Base interactions energy: -435.763 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.156 local terms energy: -167.768270 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -48.766 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: 66 Temperature: 0.950000 Total energy: -600.902820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.902820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.294980 (E_RNA) where: Base-Base interactions energy: -435.234 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.294 local terms energy: -165.766735 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -556.758691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.758691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.667548 (E_RNA) where: Base-Base interactions energy: -413.414 where: short stacking energy: -151.294 Base-Backbone interact. energy: 0.123 local terms energy: -144.376648 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -561.436492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.436492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.692636 (E_RNA) where: Base-Base interactions energy: -415.631 where: short stacking energy: -153.028 Base-Backbone interact. energy: -0.122 local terms energy: -145.939945 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -38.725 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: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -581.192730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.192730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.444160 (E_RNA) where: Base-Base interactions energy: -435.023 where: short stacking energy: -160.298 Base-Backbone interact. energy: -0.001 local terms energy: -147.364757 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -538.035754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.035754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.145501 (E_RNA) where: Base-Base interactions energy: -398.960 where: short stacking energy: -144.474 Base-Backbone interact. energy: 2.771 local terms energy: -141.956643 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -40.134 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: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -536.121615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.121615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.095089 (E_RNA) where: Base-Base interactions energy: -400.555 where: short stacking energy: -148.103 Base-Backbone interact. energy: 1.959 local terms energy: -138.498772 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -440.323720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.323720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.030559 (E_RNA) where: Base-Base interactions energy: -340.506 where: short stacking energy: -118.830 Base-Backbone interact. energy: 0.407 local terms energy: -108.931848 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 8.707 (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: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -463.579243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.579243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.323148 (E_RNA) where: Base-Base interactions energy: -348.342 where: short stacking energy: -132.009 Base-Backbone interact. energy: 1.095 local terms energy: -126.075560 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 9.744 (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: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -442.261282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.261282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.250692 (E_RNA) where: Base-Base interactions energy: -339.396 where: short stacking energy: -119.800 Base-Backbone interact. energy: 1.086 local terms energy: -106.940486 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -31.848 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -610.994176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.994176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.201148 (E_RNA) where: Base-Base interactions energy: -442.241 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.126 local terms energy: -168.834564 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -601.575701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.575701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.962190 (E_RNA) where: Base-Base interactions energy: -437.308 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.042 local terms energy: -164.611559 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -563.523365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.523365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.015250 (E_RNA) where: Base-Base interactions energy: -414.580 where: short stacking energy: -153.597 Base-Backbone interact. energy: 1.328 local terms energy: -150.763037 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -41.232 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: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -584.704138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.704138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.082956 (E_RNA) where: Base-Base interactions energy: -440.556 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.402 local terms energy: -144.125301 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -48.422 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: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -537.501371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.501371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.160812 (E_RNA) where: Base-Base interactions energy: -386.889 where: short stacking energy: -144.998 Base-Backbone interact. energy: -1.828 local terms energy: -149.443047 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -539.051097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.051097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.205084 (E_RNA) where: Base-Base interactions energy: -396.418 where: short stacking energy: -150.041 Base-Backbone interact. energy: -2.115 local terms energy: -141.672662 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -537.897871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.897871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.737285 (E_RNA) where: Base-Base interactions energy: -390.434 where: short stacking energy: -142.035 Base-Backbone interact. energy: 1.042 local terms energy: -149.345564 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -470.001146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.001146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.320311 (E_RNA) where: Base-Base interactions energy: -340.989 where: short stacking energy: -122.957 Base-Backbone interact. energy: -0.549 local terms energy: -136.782981 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 8.319 (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: 67 Temperature: 1.300000 Total energy: -419.380497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.380497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.744708 (E_RNA) where: Base-Base interactions energy: -306.727 where: short stacking energy: -117.547 Base-Backbone interact. energy: -1.413 local terms energy: -121.604720 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -27.590 Dist. restrs. and SS energy: 10.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -430.170297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.170297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.046480 (E_RNA) where: Base-Base interactions energy: -317.420 where: short stacking energy: -119.620 Base-Backbone interact. energy: -0.545 local terms energy: -118.081695 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 5.876 (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: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -609.154441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.154441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.268355 (E_RNA) where: Base-Base interactions energy: -445.404 where: short stacking energy: -167.426 Base-Backbone interact. energy: -0.004 local terms energy: -163.860898 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -50.878 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: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -603.858177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.858177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.969705 (E_RNA) where: Base-Base interactions energy: -447.336 where: short stacking energy: -169.926 Base-Backbone interact. energy: -0.042 local terms energy: -156.591782 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -49.502 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: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -578.631763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.631763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.237000 (E_RNA) where: Base-Base interactions energy: -428.130 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.001 local terms energy: -151.327110 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -562.271621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.271621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.925292 (E_RNA) where: Base-Base interactions energy: -413.763 where: short stacking energy: -149.287 Base-Backbone interact. energy: -0.572 local terms energy: -148.590539 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -40.344 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: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -555.115622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.115622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.796312 (E_RNA) where: Base-Base interactions energy: -410.937 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.625 local terms energy: -144.234761 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -41.937 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: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -526.003189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.003189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.807909 (E_RNA) where: Base-Base interactions energy: -390.572 where: short stacking energy: -142.533 Base-Backbone interact. energy: 2.912 local terms energy: -139.148226 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -36.872 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: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -523.854578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.854578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.691657 (E_RNA) where: Base-Base interactions energy: -386.008 where: short stacking energy: -135.066 Base-Backbone interact. energy: 0.899 local terms energy: -139.581876 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -468.473041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.473041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.596868 (E_RNA) where: Base-Base interactions energy: -349.168 where: short stacking energy: -128.550 Base-Backbone interact. energy: -0.781 local terms energy: -128.648058 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 10.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -414.734343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.734343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.493903 (E_RNA) where: Base-Base interactions energy: -314.183 where: short stacking energy: -109.889 Base-Backbone interact. energy: -1.130 local terms energy: -107.180181 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -422.253962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.253962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.669527 (E_RNA) where: Base-Base interactions energy: -327.695 where: short stacking energy: -117.340 Base-Backbone interact. energy: 3.719 local terms energy: -106.693146 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -28.345 Dist. restrs. and SS energy: 8.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -613.841929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.841929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.962250 (E_RNA) where: Base-Base interactions energy: -445.756 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.123 local terms energy: -168.083157 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.862 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: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -608.307994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.307994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.485971 (E_RNA) where: Base-Base interactions energy: -448.270 where: short stacking energy: -171.869 Base-Backbone interact. energy: -0.002 local terms energy: -160.214073 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -601.106092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.106092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.323299 (E_RNA) where: Base-Base interactions energy: -435.191 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.000 local terms energy: -167.175000 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -565.548485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.548485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.896607 (E_RNA) where: Base-Base interactions energy: -410.407 where: short stacking energy: -152.995 Base-Backbone interact. energy: 2.122 local terms energy: -157.612057 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -43.597 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: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -546.421977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.421977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.327570 (E_RNA) where: Base-Base interactions energy: -405.533 where: short stacking energy: -152.483 Base-Backbone interact. energy: 0.189 local terms energy: -141.983991 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -529.609302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.609302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.078673 (E_RNA) where: Base-Base interactions energy: -383.400 where: short stacking energy: -131.975 Base-Backbone interact. energy: 1.786 local terms energy: -148.464790 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -512.949849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.949849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.881062 (E_RNA) where: Base-Base interactions energy: -375.939 where: short stacking energy: -133.968 Base-Backbone interact. energy: 1.070 local terms energy: -139.012359 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -453.453532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.453532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.130697 (E_RNA) where: Base-Base interactions energy: -342.728 where: short stacking energy: -126.437 Base-Backbone interact. energy: -0.313 local terms energy: -123.090164 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 12.677 (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: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -425.784457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.784457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.824789 (E_RNA) where: Base-Base interactions energy: -311.858 where: short stacking energy: -112.934 Base-Backbone interact. energy: 0.046 local terms energy: -118.011958 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -29.282 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: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -426.709629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.709629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.934396 (E_RNA) where: Base-Base interactions energy: -330.176 where: short stacking energy: -120.887 Base-Backbone interact. energy: 6.450 local terms energy: -107.208478 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -612.278435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.278435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.336393 (E_RNA) where: Base-Base interactions energy: -447.129 where: short stacking energy: -173.417 Base-Backbone interact. energy: -0.001 local terms energy: -165.206818 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -599.095607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.095607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.181772 (E_RNA) where: Base-Base interactions energy: -444.414 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.000 local terms energy: -154.766987 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -587.661983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.661983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.894120 (E_RNA) where: Base-Base interactions energy: -429.545 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.004 local terms energy: -159.868874 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -555.124151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.124151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.814663 (E_RNA) where: Base-Base interactions energy: -405.488 where: short stacking energy: -150.147 Base-Backbone interact. energy: 0.688 local terms energy: -151.014480 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -40.271 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: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -537.031690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.031690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.629793 (E_RNA) where: Base-Base interactions energy: -392.995 where: short stacking energy: -139.401 Base-Backbone interact. energy: 0.504 local terms energy: -145.138747 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -38.158 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: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -544.777234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.777234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.629127 (E_RNA) where: Base-Base interactions energy: -405.538 where: short stacking energy: -145.479 Base-Backbone interact. energy: 0.076 local terms energy: -140.167270 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -40.812 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: 70 Temperature: 1.200000 Total energy: -524.691626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.691626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.006485 (E_RNA) where: Base-Base interactions energy: -395.148 where: short stacking energy: -149.065 Base-Backbone interact. energy: 0.142 local terms energy: -131.000047 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -463.371821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.371821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.219880 (E_RNA) where: Base-Base interactions energy: -349.925 where: short stacking energy: -128.468 Base-Backbone interact. energy: -0.348 local terms energy: -120.947227 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 7.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -431.820323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.820323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.491917 (E_RNA) where: Base-Base interactions energy: -318.380 where: short stacking energy: -109.730 Base-Backbone interact. energy: 1.819 local terms energy: -121.930951 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 6.672 (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: 70 Temperature: 1.350000 Total energy: -430.662841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.662841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.197941 (E_RNA) where: Base-Base interactions energy: -316.847 where: short stacking energy: -110.731 Base-Backbone interact. energy: 0.250 local terms energy: -117.600978 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -610.617870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.617870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.863332 (E_RNA) where: Base-Base interactions energy: -444.528 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.291 local terms energy: -166.043762 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -606.735185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.735185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.844119 (E_RNA) where: Base-Base interactions energy: -447.319 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.002 local terms energy: -159.523448 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -50.543 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: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -600.655738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.655738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.777986 (E_RNA) where: Base-Base interactions energy: -447.499 where: short stacking energy: -168.858 Base-Backbone interact. energy: -0.001 local terms energy: -153.277745 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -550.988581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.988581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.693785 (E_RNA) where: Base-Base interactions energy: -400.646 where: short stacking energy: -150.660 Base-Backbone interact. energy: 0.166 local terms energy: -151.213564 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -38.478 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: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -541.611127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.611127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.904083 (E_RNA) where: Base-Base interactions energy: -395.827 where: short stacking energy: -145.331 Base-Backbone interact. energy: 1.379 local terms energy: -147.456512 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -541.479684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.479684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.455113 (E_RNA) where: Base-Base interactions energy: -407.667 where: short stacking energy: -147.887 Base-Backbone interact. energy: 1.190 local terms energy: -135.978480 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -516.402225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.402225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.165572 (E_RNA) where: Base-Base interactions energy: -388.079 where: short stacking energy: -135.938 Base-Backbone interact. energy: -1.260 local terms energy: -127.826242 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -476.043469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.043469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.079073 (E_RNA) where: Base-Base interactions energy: -353.219 where: short stacking energy: -128.626 Base-Backbone interact. energy: -0.185 local terms energy: -133.675148 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 11.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -426.485893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.485893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.792127 (E_RNA) where: Base-Base interactions energy: -320.724 where: short stacking energy: -123.042 Base-Backbone interact. energy: 6.799 local terms energy: -119.867579 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -391.387067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.387067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.088968 (E_RNA) where: Base-Base interactions energy: -300.876 where: short stacking energy: -108.324 Base-Backbone interact. energy: 2.095 local terms energy: -98.307762 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -4.760 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -608.854663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.854663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.008611 (E_RNA) where: Base-Base interactions energy: -438.067 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.041 local terms energy: -171.026751 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -607.316796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.316796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.872159 (E_RNA) where: Base-Base interactions energy: -445.393 where: short stacking energy: -168.233 Base-Backbone interact. energy: -0.002 local terms energy: -162.476668 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -49.759 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: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -595.256975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.256975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.585382 (E_RNA) where: Base-Base interactions energy: -448.502 where: short stacking energy: -174.218 Base-Backbone interact. energy: -0.009 local terms energy: -147.074083 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -566.717582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.717582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.830596 (E_RNA) where: Base-Base interactions energy: -418.412 where: short stacking energy: -153.690 Base-Backbone interact. energy: 0.343 local terms energy: -148.760826 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -39.796 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: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -538.889478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.889478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.803076 (E_RNA) where: Base-Base interactions energy: -403.986 where: short stacking energy: -153.622 Base-Backbone interact. energy: -0.567 local terms energy: -135.249803 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -519.332811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.332811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.344788 (E_RNA) where: Base-Base interactions energy: -383.727 where: short stacking energy: -140.860 Base-Backbone interact. energy: 4.157 local terms energy: -141.774797 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -36.887 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: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -524.157241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.157241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.874215 (E_RNA) where: Base-Base interactions energy: -385.496 where: short stacking energy: -142.248 Base-Backbone interact. energy: -1.272 local terms energy: -138.106127 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -39.402 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: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -459.644128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.644128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.759132 (E_RNA) where: Base-Base interactions energy: -346.312 where: short stacking energy: -136.282 Base-Backbone interact. energy: -0.346 local terms energy: -121.101534 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 8.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -427.051340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.051340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.691783 (E_RNA) where: Base-Base interactions energy: -324.090 where: short stacking energy: -113.840 Base-Backbone interact. energy: 1.099 local terms energy: -108.700486 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -411.891346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.891346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.256022 (E_RNA) where: Base-Base interactions energy: -298.675 where: short stacking energy: -110.509 Base-Backbone interact. energy: 0.839 local terms energy: -126.420657 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 12.365 (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: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -609.194317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.194317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.453241 (E_RNA) where: Base-Base interactions energy: -445.846 where: short stacking energy: -173.581 Base-Backbone interact. energy: -0.000 local terms energy: -163.606805 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -605.003851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.003851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.476788 (E_RNA) where: Base-Base interactions energy: -440.081 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.000 local terms energy: -165.395092 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -50.783 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: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -597.926167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.926167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.672460 (E_RNA) where: Base-Base interactions energy: -435.229 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.002 local terms energy: -163.441657 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -546.460479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.460479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.077459 (E_RNA) where: Base-Base interactions energy: -411.918 where: short stacking energy: -149.053 Base-Backbone interact. energy: -1.365 local terms energy: -133.794573 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -545.947200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.947200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.340851 (E_RNA) where: Base-Base interactions energy: -408.480 where: short stacking energy: -148.591 Base-Backbone interact. energy: 1.393 local terms energy: -139.253205 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -539.036573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.036573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.409637 (E_RNA) where: Base-Base interactions energy: -402.990 where: short stacking energy: -144.850 Base-Backbone interact. energy: 3.685 local terms energy: -140.105188 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -505.880244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.880244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.940945 (E_RNA) where: Base-Base interactions energy: -376.308 where: short stacking energy: -139.423 Base-Backbone interact. energy: -1.406 local terms energy: -131.227386 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -446.624736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.624736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.875399 (E_RNA) where: Base-Base interactions energy: -318.316 where: short stacking energy: -114.095 Base-Backbone interact. energy: 0.932 local terms energy: -140.490733 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 11.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -424.273572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.273572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.433136 (E_RNA) where: Base-Base interactions energy: -324.857 where: short stacking energy: -126.390 Base-Backbone interact. energy: 0.943 local terms energy: -105.518468 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -10.554 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: 5.160 (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: 73 Temperature: 1.350000 Total energy: -417.734119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.734119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.438252 (E_RNA) where: Base-Base interactions energy: -321.917 where: short stacking energy: -111.703 Base-Backbone interact. energy: 2.290 local terms energy: -103.904560 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -609.212841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.212841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.702605 (E_RNA) where: Base-Base interactions energy: -441.850 where: short stacking energy: -174.330 Base-Backbone interact. energy: -0.010 local terms energy: -167.842981 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -604.033356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.033356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.162492 (E_RNA) where: Base-Base interactions energy: -447.460 where: short stacking energy: -171.285 Base-Backbone interact. energy: -0.004 local terms energy: -156.698039 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -595.188705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.188705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.430202 (E_RNA) where: Base-Base interactions energy: -435.745 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.000 local terms energy: -159.685303 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -543.174336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.174336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.367790 (E_RNA) where: Base-Base interactions energy: -401.142 where: short stacking energy: -137.453 Base-Backbone interact. energy: -0.235 local terms energy: -141.990235 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -550.569638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.569638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.866835 (E_RNA) where: Base-Base interactions energy: -417.611 where: short stacking energy: -154.025 Base-Backbone interact. energy: 5.123 local terms energy: -138.379179 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -538.852933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.852933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.387389 (E_RNA) where: Base-Base interactions energy: -404.404 where: short stacking energy: -144.649 Base-Backbone interact. energy: 0.140 local terms energy: -135.123823 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -40.255 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: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -524.376529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.376529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.637417 (E_RNA) where: Base-Base interactions energy: -394.633 where: short stacking energy: -145.952 Base-Backbone interact. energy: 0.160 local terms energy: -130.164865 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -448.601692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.601692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.577332 (E_RNA) where: Base-Base interactions energy: -340.145 where: short stacking energy: -129.358 Base-Backbone interact. energy: 3.343 local terms energy: -121.776047 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 9.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -421.226705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.226705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.039367 (E_RNA) where: Base-Base interactions energy: -305.667 where: short stacking energy: -116.377 Base-Backbone interact. energy: -0.579 local terms energy: -121.793181 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. 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: -406.384491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.384491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.797025 (E_RNA) where: Base-Base interactions energy: -298.282 where: short stacking energy: -109.587 Base-Backbone interact. energy: -1.837 local terms energy: -113.295829 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -605.479611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.479611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.306657 (E_RNA) where: Base-Base interactions energy: -442.914 where: short stacking energy: -168.740 Base-Backbone interact. energy: -0.001 local terms energy: -163.997297 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -603.911582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.911582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.108758 (E_RNA) where: Base-Base interactions energy: -436.770 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.000 local terms energy: -167.338281 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -598.756930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.756930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.079194 (E_RNA) where: Base-Base interactions energy: -434.094 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.042 local terms energy: -164.942740 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -51.019 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: 75 Temperature: 1.050000 Total energy: -560.348906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.348906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.750245 (E_RNA) where: Base-Base interactions energy: -413.291 where: short stacking energy: -155.482 Base-Backbone interact. energy: -0.349 local terms energy: -147.110421 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -547.675273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.675273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.223634 (E_RNA) where: Base-Base interactions energy: -399.209 where: short stacking energy: -150.460 Base-Backbone interact. energy: 0.125 local terms energy: -149.139461 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -534.198408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.198408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.719503 (E_RNA) where: Base-Base interactions energy: -391.432 where: short stacking energy: -140.544 Base-Backbone interact. energy: 0.299 local terms energy: -143.586926 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -41.606 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: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -524.166968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.166968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.617871 (E_RNA) where: Base-Base interactions energy: -395.739 where: short stacking energy: -140.721 Base-Backbone interact. energy: 1.921 local terms energy: -130.799284 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -431.221785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.221785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.708374 (E_RNA) where: Base-Base interactions energy: -319.741 where: short stacking energy: -113.956 Base-Backbone interact. energy: 1.962 local terms energy: -119.929873 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -439.999528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.999528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.479530 (E_RNA) where: Base-Base interactions energy: -327.300 where: short stacking energy: -119.399 Base-Backbone interact. energy: 4.207 local terms energy: -129.385980 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 12.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -389.393403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.393403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.749251 (E_RNA) where: Base-Base interactions energy: -284.453 where: short stacking energy: -110.730 Base-Backbone interact. energy: -0.820 local terms energy: -116.476805 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -28.727 Dist. restrs. and SS energy: 12.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -615.258826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.258826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.577209 (E_RNA) where: Base-Base interactions energy: -438.125 where: short stacking energy: -164.728 Base-Backbone interact. energy: 0.217 local terms energy: -177.668722 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -592.628256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.628256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.854324 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.580 local terms energy: -156.844977 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -52.570 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -593.235555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.235555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.468793 (E_RNA) where: Base-Base interactions energy: -439.104 where: short stacking energy: -170.754 Base-Backbone interact. energy: -0.919 local terms energy: -153.445365 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -49.840 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: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -559.532142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.532142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.081529 (E_RNA) where: Base-Base interactions energy: -408.660 where: short stacking energy: -151.344 Base-Backbone interact. energy: -0.649 local terms energy: -150.772154 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -550.500572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.500572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.808718 (E_RNA) where: Base-Base interactions energy: -404.458 where: short stacking energy: -149.586 Base-Backbone interact. energy: -0.327 local terms energy: -146.023811 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -41.084 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: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -535.334234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.334234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.918761 (E_RNA) where: Base-Base interactions energy: -401.810 where: short stacking energy: -143.580 Base-Backbone interact. energy: -0.976 local terms energy: -133.132650 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -38.270 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: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -531.135507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.135507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.372089 (E_RNA) where: Base-Base interactions energy: -393.500 where: short stacking energy: -150.149 Base-Backbone interact. energy: -1.352 local terms energy: -136.519371 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -42.349 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: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -433.799630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.799630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.239650 (E_RNA) where: Base-Base interactions energy: -334.208 where: short stacking energy: -120.313 Base-Backbone interact. energy: 2.898 local terms energy: -111.929631 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 9.440 (S_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: -418.314048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.314048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.377303 (E_RNA) where: Base-Base interactions energy: -320.927 where: short stacking energy: -120.771 Base-Backbone interact. energy: 3.067 local terms energy: -106.021040 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -430.934849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.934849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.604119 (E_RNA) where: Base-Base interactions energy: -319.983 where: short stacking energy: -131.334 Base-Backbone interact. energy: -0.656 local terms energy: -122.965125 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 12.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -611.769359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.769359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.942683 (E_RNA) where: Base-Base interactions energy: -441.204 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.122 local terms energy: -170.616772 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -602.260012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.260012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.540828 (E_RNA) where: Base-Base interactions energy: -434.228 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.001 local terms energy: -168.311676 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -593.317284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.317284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.335449 (E_RNA) where: Base-Base interactions energy: -438.864 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.006 local terms energy: -155.571144 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -552.615675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.615675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.388717 (E_RNA) where: Base-Base interactions energy: -406.978 where: short stacking energy: -152.051 Base-Backbone interact. energy: 1.936 local terms energy: -148.346728 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -567.621571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.621571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.247664 (E_RNA) where: Base-Base interactions energy: -420.470 where: short stacking energy: -160.878 Base-Backbone interact. energy: 0.528 local terms energy: -148.305210 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -539.070801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.070801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.931434 (E_RNA) where: Base-Base interactions energy: -394.134 where: short stacking energy: -141.725 Base-Backbone interact. energy: -0.232 local terms energy: -145.565663 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -527.186461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.186461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.926589 (E_RNA) where: Base-Base interactions energy: -392.567 where: short stacking energy: -146.314 Base-Backbone interact. energy: 1.103 local terms energy: -137.461840 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -449.581708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.581708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.447395 (E_RNA) where: Base-Base interactions energy: -329.766 where: short stacking energy: -127.911 Base-Backbone interact. energy: 3.230 local terms energy: -126.911559 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -29.789 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -407.781202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.781202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.133193 (E_RNA) where: Base-Base interactions energy: -303.033 where: short stacking energy: -104.514 Base-Backbone interact. energy: 3.515 local terms energy: -118.607812 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 9.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -413.216873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.216873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.042878 (E_RNA) where: Base-Base interactions energy: -313.512 where: short stacking energy: -115.038 Base-Backbone interact. energy: -0.273 local terms energy: -108.258630 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -27.030 Dist. restrs. and SS energy: 8.826 (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: 78 Temperature: 0.900000 Total energy: -608.779587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.779587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.962543 (E_RNA) where: Base-Base interactions energy: -440.295 where: short stacking energy: -166.932 Base-Backbone interact. energy: -0.122 local terms energy: -168.545670 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -51.214 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: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -610.190152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.190152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.447878 (E_RNA) where: Base-Base interactions energy: -441.078 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.000 local terms energy: -169.369898 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -617.119660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.119660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.250983 (E_RNA) where: Base-Base interactions energy: -444.401 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.007 local terms energy: -173.168492 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -555.595340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.595340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.349264 (E_RNA) where: Base-Base interactions energy: -413.735 where: short stacking energy: -152.846 Base-Backbone interact. energy: 0.607 local terms energy: -143.221326 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -41.164 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: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -543.441089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.441089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.030024 (E_RNA) where: Base-Base interactions energy: -400.902 where: short stacking energy: -148.405 Base-Backbone interact. energy: -0.364 local terms energy: -142.764389 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -38.516 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: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -547.631829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.631829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.811122 (E_RNA) where: Base-Base interactions energy: -407.522 where: short stacking energy: -150.341 Base-Backbone interact. energy: -1.067 local terms energy: -139.222357 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -41.557 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: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -515.782461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.782461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.457869 (E_RNA) where: Base-Base interactions energy: -383.353 where: short stacking energy: -138.131 Base-Backbone interact. energy: 0.611 local terms energy: -133.715378 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -427.349087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.349087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.232119 (E_RNA) where: Base-Base interactions energy: -318.788 where: short stacking energy: -112.297 Base-Backbone interact. energy: -0.777 local terms energy: -114.666695 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -31.806 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: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -446.850641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.850641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.564509 (E_RNA) where: Base-Base interactions energy: -345.110 where: short stacking energy: -130.436 Base-Backbone interact. energy: 0.055 local terms energy: -115.509297 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 13.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -391.448664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.448664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.416758 (E_RNA) where: Base-Base interactions energy: -289.446 where: short stacking energy: -104.923 Base-Backbone interact. energy: 0.914 local terms energy: -107.041496 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: 2.968 (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: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -610.220788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.220788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.460028 (E_RNA) where: Base-Base interactions energy: -444.201 where: short stacking energy: -172.455 Base-Backbone interact. energy: -0.002 local terms energy: -166.257298 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -610.977971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.977971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.134676 (E_RNA) where: Base-Base interactions energy: -445.810 where: short stacking energy: -171.929 Base-Backbone interact. energy: -0.002 local terms energy: -168.352840 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -593.268084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.268084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.588494 (E_RNA) where: Base-Base interactions energy: -430.144 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.000 local terms energy: -163.538967 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -542.367354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.367354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.812099 (E_RNA) where: Base-Base interactions energy: -411.853 where: short stacking energy: -145.454 Base-Backbone interact. energy: 4.748 local terms energy: -135.706807 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -555.246182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.246182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.692789 (E_RNA) where: Base-Base interactions energy: -395.142 where: short stacking energy: -149.011 Base-Backbone interact. energy: -1.271 local terms energy: -160.280174 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -545.603016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.603016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.114824 (E_RNA) where: Base-Base interactions energy: -407.378 where: short stacking energy: -156.399 Base-Backbone interact. energy: 0.043 local terms energy: -138.780446 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -40.310 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: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -504.631780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.631780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.357318 (E_RNA) where: Base-Base interactions energy: -393.797 where: short stacking energy: -139.648 Base-Backbone interact. energy: -0.881 local terms energy: -110.679360 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -459.240189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.240189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.617608 (E_RNA) where: Base-Base interactions energy: -332.177 where: short stacking energy: -115.980 Base-Backbone interact. energy: -0.581 local terms energy: -136.859806 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 10.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -417.844682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.844682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.859128 (E_RNA) where: Base-Base interactions energy: -322.847 where: short stacking energy: -123.647 Base-Backbone interact. energy: -0.399 local terms energy: -101.613541 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 7.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -410.272240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.272240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.487242 (E_RNA) where: Base-Base interactions energy: -299.626 where: short stacking energy: -111.981 Base-Backbone interact. energy: -0.216 local terms energy: -119.899573 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 8.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -608.121456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.121456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.187633 (E_RNA) where: Base-Base interactions energy: -445.449 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.042 local terms energy: -162.696045 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -50.626 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: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -606.557038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.557038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.895937 (E_RNA) where: Base-Base interactions energy: -445.352 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.126 local terms energy: -161.417741 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -603.772074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.772074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.241279 (E_RNA) where: Base-Base interactions energy: -434.937 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.001 local terms energy: -169.303382 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -53.053 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: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -550.488962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.488962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.400287 (E_RNA) where: Base-Base interactions energy: -406.694 where: short stacking energy: -150.289 Base-Backbone interact. energy: -1.294 local terms energy: -143.412977 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -546.996748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.996748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.332836 (E_RNA) where: Base-Base interactions energy: -405.169 where: short stacking energy: -145.928 Base-Backbone interact. energy: 4.660 local terms energy: -146.823552 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -531.097346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.097346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.860448 (E_RNA) where: Base-Base interactions energy: -399.848 where: short stacking energy: -143.676 Base-Backbone interact. energy: 1.163 local terms energy: -133.176096 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -522.074929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.074929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.501709 (E_RNA) where: Base-Base interactions energy: -376.460 where: short stacking energy: -128.314 Base-Backbone interact. energy: -1.476 local terms energy: -148.565260 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -42.646 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: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -457.414534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.414534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.334897 (E_RNA) where: Base-Base interactions energy: -340.822 where: short stacking energy: -124.889 Base-Backbone interact. energy: -1.231 local terms energy: -123.281500 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: 7.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -410.052567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.052567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.636291 (E_RNA) where: Base-Base interactions energy: -301.836 where: short stacking energy: -115.295 Base-Backbone interact. energy: 1.024 local terms energy: -114.282091 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -30.191 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -389.809450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.809450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.267357 (E_RNA) where: Base-Base interactions energy: -301.151 where: short stacking energy: -108.995 Base-Backbone interact. energy: 2.563 local terms energy: -99.679756 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 8.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -612.058556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.058556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.669449 (E_RNA) where: Base-Base interactions energy: -445.989 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.002 local terms energy: -166.792724 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -602.998948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.998948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.324332 (E_RNA) where: Base-Base interactions energy: -440.505 where: short stacking energy: -166.368 Base-Backbone interact. energy: -0.362 local terms energy: -162.457338 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -601.349201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.349201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.777103 (E_RNA) where: Base-Base interactions energy: -437.784 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.041 local terms energy: -163.952141 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -52.035 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: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -546.744427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.744427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.915518 (E_RNA) where: Base-Base interactions energy: -407.474 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.427 local terms energy: -140.014863 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -545.637321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.637321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.327823 (E_RNA) where: Base-Base interactions energy: -415.209 where: short stacking energy: -151.693 Base-Backbone interact. energy: 2.037 local terms energy: -133.155477 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -528.675557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.675557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.536590 (E_RNA) where: Base-Base interactions energy: -391.057 where: short stacking energy: -138.615 Base-Backbone interact. energy: 1.866 local terms energy: -141.345790 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -522.896865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.896865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.492839 (E_RNA) where: Base-Base interactions energy: -396.558 where: short stacking energy: -145.497 Base-Backbone interact. energy: 5.335 local terms energy: -133.269172 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -478.745308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.745308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.441581 (E_RNA) where: Base-Base interactions energy: -345.735 where: short stacking energy: -126.748 Base-Backbone interact. energy: -0.047 local terms energy: -135.659885 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -38.926 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: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -416.090161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.090161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.188934 (E_RNA) where: Base-Base interactions energy: -313.146 where: short stacking energy: -114.776 Base-Backbone interact. energy: 1.422 local terms energy: -111.465465 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -29.990 Dist. restrs. and SS energy: 7.099 (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: 81 Temperature: 1.350000 Total energy: -377.675479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.675479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.183303 (E_RNA) where: Base-Base interactions energy: -280.915 where: short stacking energy: -103.459 Base-Backbone interact. energy: 0.533 local terms energy: -108.801617 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -21.936 Dist. restrs. and SS energy: 11.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -615.014938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.014938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.151079 (E_RNA) where: Base-Base interactions energy: -439.597 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.000 local terms energy: -175.554260 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -49.010 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: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -599.287061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.287061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.473812 (E_RNA) where: Base-Base interactions energy: -439.242 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.009 local terms energy: -160.223193 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -593.726062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.726062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.013469 (E_RNA) where: Base-Base interactions energy: -436.783 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.006 local terms energy: -157.224623 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -545.486811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.486811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.787604 (E_RNA) where: Base-Base interactions energy: -404.905 where: short stacking energy: -148.837 Base-Backbone interact. energy: -1.394 local terms energy: -139.488361 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -541.593876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.593876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.583187 (E_RNA) where: Base-Base interactions energy: -398.117 where: short stacking energy: -143.337 Base-Backbone interact. energy: 0.790 local terms energy: -145.255947 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -547.646513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.646513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.403335 (E_RNA) where: Base-Base interactions energy: -405.897 where: short stacking energy: -148.648 Base-Backbone interact. energy: -0.022 local terms energy: -142.484346 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -536.444776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.444776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.559476 (E_RNA) where: Base-Base interactions energy: -401.620 where: short stacking energy: -149.201 Base-Backbone interact. energy: -0.432 local terms energy: -135.507605 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -465.623842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.623842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.773239 (E_RNA) where: Base-Base interactions energy: -358.152 where: short stacking energy: -127.740 Base-Backbone interact. energy: -0.871 local terms energy: -111.749675 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -413.361162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.361162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.557466 (E_RNA) where: Base-Base interactions energy: -288.961 where: short stacking energy: -108.662 Base-Backbone interact. energy: 3.672 local terms energy: -132.268299 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -27.165 Dist. restrs. and SS energy: 4.196 (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: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -389.028925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.028925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.262831 (E_RNA) where: Base-Base interactions energy: -295.981 where: short stacking energy: -106.623 Base-Backbone interact. energy: -0.314 local terms energy: -101.088515 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 8.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -608.195494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.195494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.259578 (E_RNA) where: Base-Base interactions energy: -446.624 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.001 local terms energy: -161.633999 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -50.704 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: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -603.240491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.240491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.355934 (E_RNA) where: Base-Base interactions energy: -444.135 where: short stacking energy: -170.633 Base-Backbone interact. energy: -0.003 local terms energy: -159.405036 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -598.645787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.645787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.103158 (E_RNA) where: Base-Base interactions energy: -444.470 where: short stacking energy: -170.467 Base-Backbone interact. energy: -0.122 local terms energy: -154.511386 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -49.222 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: 83 Temperature: 1.050000 Total energy: -547.376143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.376143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.002145 (E_RNA) where: Base-Base interactions energy: -408.545 where: short stacking energy: -145.516 Base-Backbone interact. energy: 0.255 local terms energy: -139.712233 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -543.665813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.665813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.866001 (E_RNA) where: Base-Base interactions energy: -391.758 where: short stacking energy: -142.721 Base-Backbone interact. energy: 0.028 local terms energy: -154.135817 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -539.553088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.553088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.731376 (E_RNA) where: Base-Base interactions energy: -398.176 where: short stacking energy: -143.245 Base-Backbone interact. energy: -1.264 local terms energy: -141.290992 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -532.467633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.467633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.691527 (E_RNA) where: Base-Base interactions energy: -400.983 where: short stacking energy: -150.498 Base-Backbone interact. energy: 3.876 local terms energy: -136.583797 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -464.861290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.861290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.867639 (E_RNA) where: Base-Base interactions energy: -348.628 where: short stacking energy: -133.488 Base-Backbone interact. energy: 1.514 local terms energy: -126.753262 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 9.006 (S_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: 83 Temperature: 1.300000 Total energy: -426.970645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.970645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.298458 (E_RNA) where: Base-Base interactions energy: -307.000 where: short stacking energy: -109.363 Base-Backbone interact. energy: 2.603 local terms energy: -126.901321 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -28.121 Dist. restrs. and SS energy: 4.328 (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: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -387.712054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.712054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.543788 (E_RNA) where: Base-Base interactions energy: -296.502 where: short stacking energy: -105.203 Base-Backbone interact. energy: 0.750 local terms energy: -96.932648 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -612.865789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.865789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.909573 (E_RNA) where: Base-Base interactions energy: -451.216 where: short stacking energy: -172.778 Base-Backbone interact. energy: -0.001 local terms energy: -161.692197 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -596.108939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.108939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.309909 (E_RNA) where: Base-Base interactions energy: -437.160 where: short stacking energy: -169.120 Base-Backbone interact. energy: -0.002 local terms energy: -159.148063 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -593.294150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.294150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.825892 (E_RNA) where: Base-Base interactions energy: -439.899 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.003 local terms energy: -153.923532 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -552.221365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.221365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.432511 (E_RNA) where: Base-Base interactions energy: -402.065 where: short stacking energy: -151.523 Base-Backbone interact. energy: -0.618 local terms energy: -152.749256 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 3.211 (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: 84 Temperature: 1.100000 Total energy: -560.005081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.005081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.007254 (E_RNA) where: Base-Base interactions energy: -409.326 where: short stacking energy: -152.929 Base-Backbone interact. energy: 0.108 local terms energy: -151.789147 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -528.979951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.979951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.904229 (E_RNA) where: Base-Base interactions energy: -391.418 where: short stacking energy: -141.897 Base-Backbone interact. energy: -0.551 local terms energy: -137.935231 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -38.173 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: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -468.405831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.405831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.177704 (E_RNA) where: Base-Base interactions energy: -345.336 where: short stacking energy: -131.188 Base-Backbone interact. energy: -0.474 local terms energy: -132.366921 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 9.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -537.592717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.592717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.297980 (E_RNA) where: Base-Base interactions energy: -394.829 where: short stacking energy: -141.767 Base-Backbone interact. energy: -0.204 local terms energy: -143.264252 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -40.573 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -406.177675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.177675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.621957 (E_RNA) where: Base-Base interactions energy: -301.582 where: short stacking energy: -104.879 Base-Backbone interact. energy: 2.268 local terms energy: -109.307613 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -25.466 Dist. restrs. and SS energy: 2.444 (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: 84 Temperature: 1.350000 Total energy: -409.573016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.573016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.137523 (E_RNA) where: Base-Base interactions energy: -298.457 where: short stacking energy: -110.458 Base-Backbone interact. energy: -0.368 local terms energy: -119.312938 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 8.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -611.041333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.041333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.172281 (E_RNA) where: Base-Base interactions energy: -442.270 where: short stacking energy: -170.097 Base-Backbone interact. energy: -0.000 local terms energy: -168.973599 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -605.190563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.190563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.445126 (E_RNA) where: Base-Base interactions energy: -442.119 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.002 local terms energy: -163.323586 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -48.998 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: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -593.945841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.945841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.113691 (E_RNA) where: Base-Base interactions energy: -441.877 where: short stacking energy: -170.821 Base-Backbone interact. energy: -0.001 local terms energy: -152.236534 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -559.025973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.025973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.657492 (E_RNA) where: Base-Base interactions energy: -413.109 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.263 local terms energy: -148.354564 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -543.796025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.796025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.718250 (E_RNA) where: Base-Base interactions energy: -394.458 where: short stacking energy: -136.170 Base-Backbone interact. energy: 0.195 local terms energy: -151.455640 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -533.840296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.840296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.567281 (E_RNA) where: Base-Base interactions energy: -385.364 where: short stacking energy: -140.114 Base-Backbone interact. energy: -0.267 local terms energy: -152.936699 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -469.961194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.961194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.970163 (E_RNA) where: Base-Base interactions energy: -344.912 where: short stacking energy: -129.706 Base-Backbone interact. energy: -0.362 local terms energy: -128.695870 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -527.793592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.793592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.300272 (E_RNA) where: Base-Base interactions energy: -389.528 where: short stacking energy: -144.595 Base-Backbone interact. energy: 0.435 local terms energy: -139.207477 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -40.487 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: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -405.872495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.872495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.621871 (E_RNA) where: Base-Base interactions energy: -297.059 where: short stacking energy: -104.117 Base-Backbone interact. energy: -0.261 local terms energy: -112.301373 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -402.995086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.995086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.035366 (E_RNA) where: Base-Base interactions energy: -304.211 where: short stacking energy: -110.436 Base-Backbone interact. energy: 1.853 local terms energy: -105.677819 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -26.540 Dist. restrs. and SS energy: 5.040 (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: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -609.530897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.530897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.723988 (E_RNA) where: Base-Base interactions energy: -440.033 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.003 local terms energy: -171.907634 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -605.227445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.227445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.669019 (E_RNA) where: Base-Base interactions energy: -444.412 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.001 local terms energy: -161.256075 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -559.450173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.450173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.531563 (E_RNA) where: Base-Base interactions energy: -412.242 where: short stacking energy: -147.556 Base-Backbone interact. energy: 0.757 local terms energy: -149.046336 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -585.555586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.555586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.979751 (E_RNA) where: Base-Base interactions energy: -427.316 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.044 local terms energy: -158.619767 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -48.490 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: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -531.973331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.973331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.883092 (E_RNA) where: Base-Base interactions energy: -397.250 where: short stacking energy: -141.228 Base-Backbone interact. energy: 0.732 local terms energy: -138.365207 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -520.851983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.851983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.463245 (E_RNA) where: Base-Base interactions energy: -380.348 where: short stacking energy: -147.842 Base-Backbone interact. energy: -0.449 local terms energy: -144.665815 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -539.890168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.890168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.667676 (E_RNA) where: Base-Base interactions energy: -402.081 where: short stacking energy: -149.466 Base-Backbone interact. energy: 1.691 local terms energy: -140.277444 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -475.694268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.694268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.045669 (E_RNA) where: Base-Base interactions energy: -363.492 where: short stacking energy: -128.706 Base-Backbone interact. energy: -1.410 local terms energy: -117.144058 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -406.344006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.344006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.372690 (E_RNA) where: Base-Base interactions energy: -304.697 where: short stacking energy: -110.343 Base-Backbone interact. energy: 2.165 local terms energy: -110.841116 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 7.029 (S_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: 86 Temperature: 1.350000 Total energy: -365.040629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.040629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.659174 (E_RNA) where: Base-Base interactions energy: -265.979 where: short stacking energy: -95.691 Base-Backbone interact. energy: 2.535 local terms energy: -109.215419 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -21.450 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -602.477524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.477524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.106713 (E_RNA) where: Base-Base interactions energy: -442.101 where: short stacking energy: -173.830 Base-Backbone interact. energy: -0.518 local terms energy: -160.487364 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -598.090596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.090596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.268251 (E_RNA) where: Base-Base interactions energy: -436.993 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.001 local terms energy: -161.274531 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -556.484082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.484082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.445639 (E_RNA) where: Base-Base interactions energy: -411.816 where: short stacking energy: -158.792 Base-Backbone interact. energy: 1.567 local terms energy: -147.196297 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -585.732689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.732689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.897254 (E_RNA) where: Base-Base interactions energy: -431.774 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.280 local terms energy: -153.843122 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -46.979 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: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -527.293764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.293764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.177207 (E_RNA) where: Base-Base interactions energy: -390.783 where: short stacking energy: -141.469 Base-Backbone interact. energy: 1.797 local terms energy: -140.191991 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -527.207282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.207282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.770083 (E_RNA) where: Base-Base interactions energy: -386.954 where: short stacking energy: -139.196 Base-Backbone interact. energy: 2.924 local terms energy: -143.739786 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -40.656 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: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -529.970076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.970076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.372126 (E_RNA) where: Base-Base interactions energy: -389.170 where: short stacking energy: -142.559 Base-Backbone interact. energy: -0.710 local terms energy: -140.492425 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -468.169330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.169330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.032361 (E_RNA) where: Base-Base interactions energy: -350.479 where: short stacking energy: -128.825 Base-Backbone interact. energy: -1.367 local terms energy: -124.186405 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 7.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -396.609416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.609416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.220711 (E_RNA) where: Base-Base interactions energy: -296.702 where: short stacking energy: -106.670 Base-Backbone interact. energy: 0.051 local terms energy: -105.569832 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 5.611 (S_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: 87 Temperature: 1.350000 Total energy: -414.101322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.101322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.732221 (E_RNA) where: Base-Base interactions energy: -320.398 where: short stacking energy: -109.893 Base-Backbone interact. energy: 1.563 local terms energy: -97.896732 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -26.648 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -622.193204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.193204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.531695 (E_RNA) where: Base-Base interactions energy: -450.978 where: short stacking energy: -172.229 Base-Backbone interact. energy: -0.000 local terms energy: -171.552926 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -611.279125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.279125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.354579 (E_RNA) where: Base-Base interactions energy: -442.548 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.002 local terms energy: -168.804502 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -598.307179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.307179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.387316 (E_RNA) where: Base-Base interactions energy: -445.244 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.001 local terms energy: -153.142187 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -49.717 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: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -561.434550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.434550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.900932 (E_RNA) where: Base-Base interactions energy: -414.688 where: short stacking energy: -154.846 Base-Backbone interact. energy: 2.234 local terms energy: -149.446748 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -535.620067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.620067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.769328 (E_RNA) where: Base-Base interactions energy: -399.595 where: short stacking energy: -143.726 Base-Backbone interact. energy: -0.488 local terms energy: -140.687191 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -547.755137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.755137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.958884 (E_RNA) where: Base-Base interactions energy: -411.135 where: short stacking energy: -146.224 Base-Backbone interact. energy: 0.750 local terms energy: -137.573787 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -40.537 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: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -526.087391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.087391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.115116 (E_RNA) where: Base-Base interactions energy: -397.295 where: short stacking energy: -145.720 Base-Backbone interact. energy: 1.657 local terms energy: -131.476804 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -474.671747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.671747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.480843 (E_RNA) where: Base-Base interactions energy: -354.309 where: short stacking energy: -125.756 Base-Backbone interact. energy: -1.337 local terms energy: -126.834237 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 7.809 (S_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: 88 Temperature: 1.300000 Total energy: -396.415706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.415706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.037914 (E_RNA) where: Base-Base interactions energy: -298.336 where: short stacking energy: -106.377 Base-Backbone interact. energy: 1.392 local terms energy: -104.094225 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -26.442 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -397.540800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.540800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.354609 (E_RNA) where: Base-Base interactions energy: -291.807 where: short stacking energy: -108.357 Base-Backbone interact. energy: -0.290 local terms energy: -109.257347 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -614.360597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.360597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.531608 (E_RNA) where: Base-Base interactions energy: -443.682 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.000 local terms energy: -170.849830 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -609.491052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.491052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.627657 (E_RNA) where: Base-Base interactions energy: -449.441 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.240 local terms energy: -159.946903 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -49.186 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: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -591.040583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.040583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.251006 (E_RNA) where: Base-Base interactions energy: -436.671 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.003 local terms energy: -154.577058 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -48.057 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: 89 Temperature: 1.050000 Total energy: -552.741858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.741858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.097358 (E_RNA) where: Base-Base interactions energy: -410.387 where: short stacking energy: -148.876 Base-Backbone interact. energy: 0.878 local terms energy: -143.587632 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -38.045 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: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -532.269697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.269697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.085300 (E_RNA) where: Base-Base interactions energy: -394.787 where: short stacking energy: -142.936 Base-Backbone interact. energy: -0.277 local terms energy: -139.524953 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -548.446489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.446489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.751024 (E_RNA) where: Base-Base interactions energy: -409.945 where: short stacking energy: -151.546 Base-Backbone interact. energy: -0.575 local terms energy: -138.231203 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -529.083541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.083541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.813044 (E_RNA) where: Base-Base interactions energy: -396.336 where: short stacking energy: -142.329 Base-Backbone interact. energy: 1.693 local terms energy: -135.169954 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -470.684838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.684838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.053331 (E_RNA) where: Base-Base interactions energy: -350.817 where: short stacking energy: -135.031 Base-Backbone interact. energy: -1.680 local terms energy: -128.556086 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 10.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -419.856722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.856722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.452322 (E_RNA) where: Base-Base interactions energy: -312.080 where: short stacking energy: -116.318 Base-Backbone interact. energy: 3.721 local terms energy: -122.092575 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: 10.596 (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: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -371.267719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.267719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.044659 (E_RNA) where: Base-Base interactions energy: -270.841 where: short stacking energy: -94.204 Base-Backbone interact. energy: -1.351 local terms energy: -108.852827 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 9.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -605.400751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.400751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.658741 (E_RNA) where: Base-Base interactions energy: -439.930 where: short stacking energy: -165.085 Base-Backbone interact. energy: 0.129 local terms energy: -165.857697 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -608.967860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.967860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.242774 (E_RNA) where: Base-Base interactions energy: -440.164 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.018 local terms energy: -169.061199 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -51.214 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: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -591.886106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.886106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.945914 (E_RNA) where: Base-Base interactions energy: -431.962 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.002 local terms energy: -160.371741 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -543.051251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.051251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.682202 (E_RNA) where: Base-Base interactions energy: -406.458 where: short stacking energy: -152.349 Base-Backbone interact. energy: -0.241 local terms energy: -136.982459 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -38.953 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: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -538.454268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.454268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.751073 (E_RNA) where: Base-Base interactions energy: -408.015 where: short stacking energy: -152.234 Base-Backbone interact. energy: 3.628 local terms energy: -135.363399 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -539.597645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.597645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.064781 (E_RNA) where: Base-Base interactions energy: -399.791 where: short stacking energy: -145.429 Base-Backbone interact. energy: 0.196 local terms energy: -140.469711 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -519.345221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.345221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.724046 (E_RNA) where: Base-Base interactions energy: -385.047 where: short stacking energy: -132.711 Base-Backbone interact. energy: 1.639 local terms energy: -137.315316 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 1.379 (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: 90 Temperature: 1.250000 Total energy: -490.434022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.434022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.896023 (E_RNA) where: Base-Base interactions energy: -359.615 where: short stacking energy: -138.730 Base-Backbone interact. energy: -1.164 local terms energy: -136.117151 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 6.462 (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: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -411.715406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.715406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.185038 (E_RNA) where: Base-Base interactions energy: -310.784 where: short stacking energy: -104.568 Base-Backbone interact. energy: 2.200 local terms energy: -105.601172 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 2.470 (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: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -383.660211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.660211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.285664 (E_RNA) where: Base-Base interactions energy: -272.554 where: short stacking energy: -96.460 Base-Backbone interact. energy: -1.225 local terms energy: -119.506331 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: 9.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -611.746055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.746055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.911355 (E_RNA) where: Base-Base interactions energy: -451.399 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.000 local terms energy: -162.061457 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -601.844922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.844922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.128475 (E_RNA) where: Base-Base interactions energy: -434.452 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.009 local terms energy: -167.667641 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -51.444 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: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -582.326398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.326398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.442679 (E_RNA) where: Base-Base interactions energy: -435.784 where: short stacking energy: -163.340 Base-Backbone interact. energy: -0.001 local terms energy: -146.657837 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -543.065765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.065765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.795218 (E_RNA) where: Base-Base interactions energy: -405.143 where: short stacking energy: -143.486 Base-Backbone interact. energy: -0.070 local terms energy: -138.581874 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -40.237 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: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -534.362274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.362274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.848514 (E_RNA) where: Base-Base interactions energy: -402.467 where: short stacking energy: -147.644 Base-Backbone interact. energy: 2.200 local terms energy: -136.582263 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -40.359 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: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -542.977994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.977994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.665868 (E_RNA) where: Base-Base interactions energy: -398.059 where: short stacking energy: -144.849 Base-Backbone interact. energy: -0.938 local terms energy: -144.668794 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -515.514846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.514846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.310735 (E_RNA) where: Base-Base interactions energy: -383.021 where: short stacking energy: -135.814 Base-Backbone interact. energy: -1.212 local terms energy: -132.077176 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -493.482506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.482506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.598422 (E_RNA) where: Base-Base interactions energy: -359.624 where: short stacking energy: -132.837 Base-Backbone interact. energy: 0.213 local terms energy: -139.187653 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -384.749414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.749414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.911389 (E_RNA) where: Base-Base interactions energy: -289.124 where: short stacking energy: -94.397 Base-Backbone interact. energy: 0.827 local terms energy: -100.614017 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 4.162 (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: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -396.354201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.354201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.299871 (E_RNA) where: Base-Base interactions energy: -303.076 where: short stacking energy: -110.765 Base-Backbone interact. energy: 2.233 local terms energy: -100.456911 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 4.946 (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: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -606.503731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.503731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.670004 (E_RNA) where: Base-Base interactions energy: -442.819 where: short stacking energy: -166.443 Base-Backbone interact. energy: -0.000 local terms energy: -163.850797 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -50.640 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: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -598.139278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.139278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.463795 (E_RNA) where: Base-Base interactions energy: -443.893 where: short stacking energy: -171.984 Base-Backbone interact. energy: -0.002 local terms energy: -154.567990 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -562.249940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.249940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.788481 (E_RNA) where: Base-Base interactions energy: -413.343 where: short stacking energy: -150.241 Base-Backbone interact. energy: -1.367 local terms energy: -148.078732 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -41.675 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: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -568.818314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.818314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.702657 (E_RNA) where: Base-Base interactions energy: -422.232 where: short stacking energy: -164.878 Base-Backbone interact. energy: 0.957 local terms energy: -149.182356 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -534.399710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.399710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.189631 (E_RNA) where: Base-Base interactions energy: -400.438 where: short stacking energy: -143.836 Base-Backbone interact. energy: -0.138 local terms energy: -134.613051 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -38.145 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: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -538.322187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.322187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.715550 (E_RNA) where: Base-Base interactions energy: -410.500 where: short stacking energy: -146.401 Base-Backbone interact. energy: 0.313 local terms energy: -128.528370 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -493.966595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.966595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.461190 (E_RNA) where: Base-Base interactions energy: -374.155 where: short stacking energy: -141.000 Base-Backbone interact. energy: -0.439 local terms energy: -121.866713 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -511.090244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.090244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.817175 (E_RNA) where: Base-Base interactions energy: -392.330 where: short stacking energy: -144.105 Base-Backbone interact. energy: -0.655 local terms energy: -118.832123 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -405.600125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.600125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.025438 (E_RNA) where: Base-Base interactions energy: -300.069 where: short stacking energy: -107.040 Base-Backbone interact. energy: -0.092 local terms energy: -111.864047 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -371.431806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.431806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.814505 (E_RNA) where: Base-Base interactions energy: -294.916 where: short stacking energy: -103.039 Base-Backbone interact. energy: 0.307 local terms energy: -81.205733 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -606.358974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.358974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.434228 (E_RNA) where: Base-Base interactions energy: -439.801 where: short stacking energy: -169.939 Base-Backbone interact. energy: -0.007 local terms energy: -166.626404 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -602.214717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.214717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.698281 (E_RNA) where: Base-Base interactions energy: -437.884 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.001 local terms energy: -164.990877 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -567.006514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.006514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.199126 (E_RNA) where: Base-Base interactions energy: -415.208 where: short stacking energy: -156.003 Base-Backbone interact. energy: -1.284 local terms energy: -150.707348 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -559.789629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.789629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.196168 (E_RNA) where: Base-Base interactions energy: -418.717 where: short stacking energy: -152.133 Base-Backbone interact. energy: -0.530 local terms energy: -140.949335 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -576.180995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.180995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.558353 (E_RNA) where: Base-Base interactions energy: -430.944 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.001 local terms energy: -146.900792 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -492.897042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.897042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.852284 (E_RNA) where: Base-Base interactions energy: -367.237 where: short stacking energy: -134.983 Base-Backbone interact. energy: -1.343 local terms energy: -130.271814 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 5.955 (S_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: 93 Temperature: 1.200000 Total energy: -521.532295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.532295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.970819 (E_RNA) where: Base-Base interactions energy: -395.352 where: short stacking energy: -140.244 Base-Backbone interact. energy: 0.224 local terms energy: -126.842925 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -506.730287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.730287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.928874 (E_RNA) where: Base-Base interactions energy: -369.365 where: short stacking energy: -130.141 Base-Backbone interact. energy: -0.254 local terms energy: -138.893631 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -414.079596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.079596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.420220 (E_RNA) where: Base-Base interactions energy: -304.264 where: short stacking energy: -101.757 Base-Backbone interact. energy: -1.122 local terms energy: -116.034025 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 7.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -457.925879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.925879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.078492 (E_RNA) where: Base-Base interactions energy: -340.402 where: short stacking energy: -130.512 Base-Backbone interact. energy: -0.408 local terms energy: -121.268598 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -613.093599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.093599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.251890 (E_RNA) where: Base-Base interactions energy: -448.144 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.041 local terms energy: -165.066940 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -602.052637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.052637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.148424 (E_RNA) where: Base-Base interactions energy: -438.325 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.015 local terms energy: -164.497295 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -561.986825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.986825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.513173 (E_RNA) where: Base-Base interactions energy: -416.413 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.559 local terms energy: -145.540803 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -39.944 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: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -559.920879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.920879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.244348 (E_RNA) where: Base-Base interactions energy: -421.198 where: short stacking energy: -152.536 Base-Backbone interact. energy: 2.300 local terms energy: -143.503321 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -587.352009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.352009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.495458 (E_RNA) where: Base-Base interactions energy: -427.831 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.001 local terms energy: -159.663622 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -46.443 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: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -500.481155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.481155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.933566 (E_RNA) where: Base-Base interactions energy: -374.294 where: short stacking energy: -139.732 Base-Backbone interact. energy: -1.302 local terms energy: -129.337038 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 4.452 (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: 94 Temperature: 1.200000 Total energy: -517.252414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.252414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.917953 (E_RNA) where: Base-Base interactions energy: -382.183 where: short stacking energy: -141.081 Base-Backbone interact. energy: -0.944 local terms energy: -136.790214 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -505.728549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.728549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.869298 (E_RNA) where: Base-Base interactions energy: -372.496 where: short stacking energy: -134.752 Base-Backbone interact. energy: 1.092 local terms energy: -139.465224 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -482.312632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.312632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.691119 (E_RNA) where: Base-Base interactions energy: -358.620 where: short stacking energy: -127.016 Base-Backbone interact. energy: -0.364 local terms energy: -125.706391 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -392.091699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.091699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.960981 (E_RNA) where: Base-Base interactions energy: -297.528 where: short stacking energy: -108.795 Base-Backbone interact. energy: 13.228 local terms energy: -112.660925 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -607.856316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.856316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.128207 (E_RNA) where: Base-Base interactions energy: -443.713 where: short stacking energy: -171.777 Base-Backbone interact. energy: -0.028 local terms energy: -164.387745 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -600.136806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.136806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.449504 (E_RNA) where: Base-Base interactions energy: -434.837 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.041 local terms energy: -165.570758 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -552.999144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.999144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.715028 (E_RNA) where: Base-Base interactions energy: -400.197 where: short stacking energy: -147.948 Base-Backbone interact. energy: 0.092 local terms energy: -153.610078 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -587.851714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.851714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.115618 (E_RNA) where: Base-Base interactions energy: -441.147 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.011 local terms energy: -147.448324 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -551.738009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.738009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.457604 (E_RNA) where: Base-Base interactions energy: -411.967 where: short stacking energy: -150.595 Base-Backbone interact. energy: 6.210 local terms energy: -147.451072 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -551.599021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.599021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.331862 (E_RNA) where: Base-Base interactions energy: -413.117 where: short stacking energy: -154.111 Base-Backbone interact. energy: -0.283 local terms energy: -138.932243 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -38.627 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: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -487.483744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.483744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.793804 (E_RNA) where: Base-Base interactions energy: -363.679 where: short stacking energy: -135.830 Base-Backbone interact. energy: -1.068 local terms energy: -130.046708 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -489.845518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.845518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.740384 (E_RNA) where: Base-Base interactions energy: -358.858 where: short stacking energy: -128.772 Base-Backbone interact. energy: 0.021 local terms energy: -134.902638 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -479.052415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.052415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.484350 (E_RNA) where: Base-Base interactions energy: -357.187 where: short stacking energy: -124.764 Base-Backbone interact. energy: -0.803 local terms energy: -121.493955 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -386.069492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.069492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.062660 (E_RNA) where: Base-Base interactions energy: -298.926 where: short stacking energy: -101.730 Base-Backbone interact. energy: 9.057 local terms energy: -99.192794 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -609.919389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.919389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.262757 (E_RNA) where: Base-Base interactions energy: -444.936 where: short stacking energy: -169.701 Base-Backbone interact. energy: -0.650 local terms energy: -164.676926 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -50.085 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: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -606.048803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.048803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.181946 (E_RNA) where: Base-Base interactions energy: -446.609 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.001 local terms energy: -159.572628 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -48.916 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: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -596.811962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.811962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.957942 (E_RNA) where: Base-Base interactions energy: -442.411 where: short stacking energy: -170.449 Base-Backbone interact. energy: -0.001 local terms energy: -156.630677 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -554.510492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.510492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.985790 (E_RNA) where: Base-Base interactions energy: -412.359 where: short stacking energy: -151.045 Base-Backbone interact. energy: -0.620 local terms energy: -142.007322 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -552.930138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.930138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.818103 (E_RNA) where: Base-Base interactions energy: -398.772 where: short stacking energy: -143.403 Base-Backbone interact. energy: 0.667 local terms energy: -155.713106 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -554.724963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.724963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.736063 (E_RNA) where: Base-Base interactions energy: -401.724 where: short stacking energy: -151.764 Base-Backbone interact. energy: -1.626 local terms energy: -152.385562 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -498.902593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.902593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.283916 (E_RNA) where: Base-Base interactions energy: -375.542 where: short stacking energy: -133.426 Base-Backbone interact. energy: -0.113 local terms energy: -126.629366 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -484.355348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.355348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.654677 (E_RNA) where: Base-Base interactions energy: -352.520 where: short stacking energy: -133.976 Base-Backbone interact. energy: 1.589 local terms energy: -140.723286 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 7.299 (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: 96 Temperature: 1.300000 Total energy: -496.252389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.252389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.397702 (E_RNA) where: Base-Base interactions energy: -368.376 where: short stacking energy: -138.895 Base-Backbone interact. energy: -0.881 local terms energy: -128.140574 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -362.126804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.126804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.899965 (E_RNA) where: Base-Base interactions energy: -278.199 where: short stacking energy: -95.600 Base-Backbone interact. energy: 3.833 local terms energy: -97.534050 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 9.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -605.329154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.329154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.458687 (E_RNA) where: Base-Base interactions energy: -437.933 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.001 local terms energy: -167.525078 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -49.287 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: 97 Temperature: 0.950000 Total energy: -603.828388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.828388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.537041 (E_RNA) where: Base-Base interactions energy: -441.913 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.003 local terms energy: -164.690905 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -597.646693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.646693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.866484 (E_RNA) where: Base-Base interactions energy: -439.358 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.001 local terms energy: -158.507211 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -546.022250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.022250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.609534 (E_RNA) where: Base-Base interactions energy: -411.806 where: short stacking energy: -151.475 Base-Backbone interact. energy: -2.150 local terms energy: -132.653263 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -550.065634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.065634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.300558 (E_RNA) where: Base-Base interactions energy: -400.821 where: short stacking energy: -143.736 Base-Backbone interact. energy: 1.290 local terms energy: -150.769110 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -43.439 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: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -537.827009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.827009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.775432 (E_RNA) where: Base-Base interactions energy: -399.826 where: short stacking energy: -149.461 Base-Backbone interact. energy: 1.298 local terms energy: -140.247881 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -39.626 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: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -517.694497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.694497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.379786 (E_RNA) where: Base-Base interactions energy: -395.548 where: short stacking energy: -142.449 Base-Backbone interact. energy: 2.999 local terms energy: -126.141682 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -512.413449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.413449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.081753 (E_RNA) where: Base-Base interactions energy: -387.429 where: short stacking energy: -137.735 Base-Backbone interact. energy: -0.990 local terms energy: -126.662772 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -474.525749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.525749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.457997 (E_RNA) where: Base-Base interactions energy: -348.167 where: short stacking energy: -132.626 Base-Backbone interact. energy: -1.424 local terms energy: -132.867395 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 7.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -353.599484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.599484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.876653 (E_RNA) where: Base-Base interactions energy: -266.680 where: short stacking energy: -82.474 Base-Backbone interact. energy: -0.357 local terms energy: -97.839369 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -17.710 Dist. restrs. and SS energy: 11.277 (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: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -612.216277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.216277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.354749 (E_RNA) where: Base-Base interactions energy: -444.753 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.001 local terms energy: -167.601493 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -615.206228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.206228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.337771 (E_RNA) where: Base-Base interactions energy: -449.548 where: short stacking energy: -171.192 Base-Backbone interact. energy: -0.001 local terms energy: -165.788447 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -48.359 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: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -572.279047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.279047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.676024 (E_RNA) where: Base-Base interactions energy: -417.655 where: short stacking energy: -153.831 Base-Backbone interact. energy: 0.501 local terms energy: -155.521644 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -589.231465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.231465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.522093 (E_RNA) where: Base-Base interactions energy: -433.386 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.001 local terms energy: -156.135674 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -50.416 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: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -552.438303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.438303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.899161 (E_RNA) where: Base-Base interactions energy: -407.376 where: short stacking energy: -149.358 Base-Backbone interact. energy: 6.396 local terms energy: -151.919809 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -41.551 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: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -543.081380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.081380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.594665 (E_RNA) where: Base-Base interactions energy: -405.275 where: short stacking energy: -146.184 Base-Backbone interact. energy: 3.259 local terms energy: -141.579355 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -37.354 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: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -521.833326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.833326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.091563 (E_RNA) where: Base-Base interactions energy: -388.569 where: short stacking energy: -145.113 Base-Backbone interact. energy: 1.109 local terms energy: -137.631813 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 3.258 (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: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -507.888108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.888108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.525887 (E_RNA) where: Base-Base interactions energy: -388.021 where: short stacking energy: -146.793 Base-Backbone interact. energy: 1.552 local terms energy: -124.056476 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -476.981978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.981978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.927379 (E_RNA) where: Base-Base interactions energy: -355.281 where: short stacking energy: -125.253 Base-Backbone interact. energy: 0.956 local terms energy: -128.602384 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 5.945 (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: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -364.857384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.857384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.601098 (E_RNA) where: Base-Base interactions energy: -251.553 where: short stacking energy: -97.593 Base-Backbone interact. energy: -1.781 local terms energy: -127.267640 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 15.744 (S_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: 99 Temperature: 0.900000 Total energy: -609.612126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.612126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.732085 (E_RNA) where: Base-Base interactions energy: -449.344 where: short stacking energy: -171.772 Base-Backbone interact. energy: -0.012 local terms energy: -160.375722 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -603.890369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.890369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.187089 (E_RNA) where: Base-Base interactions energy: -448.711 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.001 local terms energy: -155.475711 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -565.308014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.308014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.568279 (E_RNA) where: Base-Base interactions energy: -417.076 where: short stacking energy: -151.620 Base-Backbone interact. energy: 0.004 local terms energy: -148.496863 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -588.631885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.631885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.232860 (E_RNA) where: Base-Base interactions energy: -434.234 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.000 local terms energy: -154.998869 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -546.961508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.961508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.293853 (E_RNA) where: Base-Base interactions energy: -411.556 where: short stacking energy: -153.836 Base-Backbone interact. energy: 1.227 local terms energy: -136.964147 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -39.826 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: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -543.042709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.042709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.493687 (E_RNA) where: Base-Base interactions energy: -399.293 where: short stacking energy: -147.676 Base-Backbone interact. energy: -0.849 local terms energy: -144.351760 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -529.639225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.639225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.903117 (E_RNA) where: Base-Base interactions energy: -388.848 where: short stacking energy: -134.171 Base-Backbone interact. energy: 1.375 local terms energy: -142.429316 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -504.591167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.591167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.413100 (E_RNA) where: Base-Base interactions energy: -377.546 where: short stacking energy: -139.597 Base-Backbone interact. energy: -0.087 local terms energy: -127.780019 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -37.311 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: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -477.662048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.662048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.830408 (E_RNA) where: Base-Base interactions energy: -362.708 where: short stacking energy: -128.576 Base-Backbone interact. energy: -0.983 local terms energy: -118.138918 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -365.399401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.399401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.089604 (E_RNA) where: Base-Base interactions energy: -275.321 where: short stacking energy: -97.003 Base-Backbone interact. energy: 0.761 local terms energy: -97.530015 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -607.388316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.388316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.574475 (E_RNA) where: Base-Base interactions energy: -438.215 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.001 local terms energy: -169.358856 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -51.660 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: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -603.990796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.990796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.489166 (E_RNA) where: Base-Base interactions energy: -440.052 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.002 local terms energy: -164.435442 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -594.094963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.094963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.409900 (E_RNA) where: Base-Base interactions energy: -442.434 where: short stacking energy: -172.428 Base-Backbone interact. energy: -0.575 local terms energy: -153.813223 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.412 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -548.988603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.988603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.565148 (E_RNA) where: Base-Base interactions energy: -414.268 where: short stacking energy: -145.585 Base-Backbone interact. energy: -0.506 local terms energy: -135.531717 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -545.815178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.815178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.535598 (E_RNA) where: Base-Base interactions energy: -403.422 where: short stacking energy: -143.489 Base-Backbone interact. energy: 2.240 local terms energy: -145.353640 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -538.299093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.299093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.357775 (E_RNA) where: Base-Base interactions energy: -394.228 where: short stacking energy: -145.441 Base-Backbone interact. energy: 1.462 local terms energy: -146.842169 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -518.147868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.147868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.963386 (E_RNA) where: Base-Base interactions energy: -384.207 where: short stacking energy: -141.874 Base-Backbone interact. energy: 0.520 local terms energy: -136.276055 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -38.170 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: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -508.540436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.540436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.315343 (E_RNA) where: Base-Base interactions energy: -378.030 where: short stacking energy: -131.164 Base-Backbone interact. energy: 0.955 local terms energy: -133.239652 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -465.089525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.089525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.810484 (E_RNA) where: Base-Base interactions energy: -340.702 where: short stacking energy: -124.360 Base-Backbone interact. energy: -1.329 local terms energy: -125.780015 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -317.603242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.603242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.010056 (E_RNA) where: Base-Base interactions energy: -241.509 where: short stacking energy: -73.610 Base-Backbone interact. energy: -0.412 local terms energy: -85.089604 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -13.561 Dist. restrs. and SS energy: 9.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -611.347102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.347102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.443470 (E_RNA) where: Base-Base interactions energy: -446.359 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.001 local terms energy: -165.083294 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -52.267 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: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -599.319222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.319222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.465950 (E_RNA) where: Base-Base interactions energy: -436.934 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.001 local terms energy: -162.531134 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -49.641 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: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -592.674401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.674401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.791979 (E_RNA) where: Base-Base interactions energy: -444.345 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.001 local terms energy: -149.180403 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -553.798958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.798958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.424331 (E_RNA) where: Base-Base interactions energy: -402.868 where: short stacking energy: -148.054 Base-Backbone interact. energy: -0.371 local terms energy: -151.185984 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -40.204 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: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -555.742794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.742794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.086964 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -151.572 Base-Backbone interact. energy: -1.954 local terms energy: -144.133556 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -534.886355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.886355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.901205 (E_RNA) where: Base-Base interactions energy: -392.817 where: short stacking energy: -147.111 Base-Backbone interact. energy: -0.887 local terms energy: -143.197859 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 2.015 (S_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: -510.619231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.619231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.166171 (E_RNA) where: Base-Base interactions energy: -384.946 where: short stacking energy: -143.951 Base-Backbone interact. energy: 0.367 local terms energy: -130.586686 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -523.759551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.759551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.548729 (E_RNA) where: Base-Base interactions energy: -391.615 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.514 local terms energy: -132.419815 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -478.732727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.732727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.343066 (E_RNA) where: Base-Base interactions energy: -358.303 where: short stacking energy: -131.579 Base-Backbone interact. energy: 0.391 local terms energy: -125.430353 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -348.131479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.131479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.405325 (E_RNA) where: Base-Base interactions energy: -264.435 where: short stacking energy: -93.965 Base-Backbone interact. energy: 6.851 local terms energy: -103.821461 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 13.274 (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: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -604.301554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.301554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.463437 (E_RNA) where: Base-Base interactions energy: -439.339 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.000 local terms energy: -165.123813 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -49.506 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: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -598.333997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.333997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.458981 (E_RNA) where: Base-Base interactions energy: -438.833 where: short stacking energy: -166.505 Base-Backbone interact. energy: -0.821 local terms energy: -158.804866 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -50.571 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: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -589.406030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.406030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.905472 (E_RNA) where: Base-Base interactions energy: -430.894 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.001 local terms energy: -159.010152 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -564.581243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.581243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.680606 (E_RNA) where: Base-Base interactions energy: -421.851 where: short stacking energy: -150.086 Base-Backbone interact. energy: -0.009 local terms energy: -142.820556 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -552.582290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.582290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.274237 (E_RNA) where: Base-Base interactions energy: -402.162 where: short stacking energy: -141.817 Base-Backbone interact. energy: -0.862 local terms energy: -150.250785 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -528.225669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.225669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.139769 (E_RNA) where: Base-Base interactions energy: -385.647 where: short stacking energy: -136.338 Base-Backbone interact. energy: -0.671 local terms energy: -143.821907 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 1.914 (S_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: 102 Temperature: 1.200000 Total energy: -529.206362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.206362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.561446 (E_RNA) where: Base-Base interactions energy: -394.548 where: short stacking energy: -133.597 Base-Backbone interact. energy: 2.644 local terms energy: -137.657007 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -36.500 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: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -516.659289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.659289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.556836 (E_RNA) where: Base-Base interactions energy: -382.799 where: short stacking energy: -140.949 Base-Backbone interact. energy: 2.171 local terms energy: -136.929311 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -486.926311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.926311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.245719 (E_RNA) where: Base-Base interactions energy: -368.460 where: short stacking energy: -136.136 Base-Backbone interact. energy: -0.765 local terms energy: -121.020129 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -366.154209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.154209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.164008 (E_RNA) where: Base-Base interactions energy: -274.028 where: short stacking energy: -88.030 Base-Backbone interact. energy: -2.194 local terms energy: -96.942199 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -23.440 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -601.706677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.706677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.055324 (E_RNA) where: Base-Base interactions energy: -446.851 where: short stacking energy: -174.881 Base-Backbone interact. energy: -0.160 local terms energy: -155.044253 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -605.048630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.048630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.322110 (E_RNA) where: Base-Base interactions energy: -443.088 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.000 local terms energy: -162.234178 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -598.823981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.823981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.052462 (E_RNA) where: Base-Base interactions energy: -437.122 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.041 local terms energy: -161.888924 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -52.464 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: 103 Temperature: 1.050000 Total energy: -548.913639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.913639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.453491 (E_RNA) where: Base-Base interactions energy: -403.776 where: short stacking energy: -147.534 Base-Backbone interact. energy: -0.434 local terms energy: -145.243445 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -545.247024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.247024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.890148 (E_RNA) where: Base-Base interactions energy: -402.353 where: short stacking energy: -152.995 Base-Backbone interact. energy: -0.403 local terms energy: -143.182936 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -518.328588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.328588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.162902 (E_RNA) where: Base-Base interactions energy: -386.945 where: short stacking energy: -144.486 Base-Backbone interact. energy: -0.187 local terms energy: -132.030025 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -528.167582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.167582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.357997 (E_RNA) where: Base-Base interactions energy: -402.376 where: short stacking energy: -141.431 Base-Backbone interact. energy: -1.225 local terms energy: -124.756371 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -495.831625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.831625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.188548 (E_RNA) where: Base-Base interactions energy: -368.499 where: short stacking energy: -137.259 Base-Backbone interact. energy: -0.818 local terms energy: -130.871374 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -486.042282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.042282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.453330 (E_RNA) where: Base-Base interactions energy: -370.334 where: short stacking energy: -137.167 Base-Backbone interact. energy: -0.073 local terms energy: -120.047110 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 4.411 (S_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: 103 Temperature: 1.350000 Total energy: -370.887749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.887749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.086076 (E_RNA) where: Base-Base interactions energy: -278.684 where: short stacking energy: -102.447 Base-Backbone interact. energy: -0.442 local terms energy: -106.960626 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -24.256 Dist. restrs. and SS energy: 15.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -602.440066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.440066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.707623 (E_RNA) where: Base-Base interactions energy: -442.114 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.280 local terms energy: -160.313594 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -607.846545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.846545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.017104 (E_RNA) where: Base-Base interactions energy: -450.249 where: short stacking energy: -170.804 Base-Backbone interact. energy: -0.001 local terms energy: -157.767457 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -599.108016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.108016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.161968 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.001 local terms energy: -165.301103 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -559.663161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.663161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.330527 (E_RNA) where: Base-Base interactions energy: -410.425 where: short stacking energy: -152.378 Base-Backbone interact. energy: 0.852 local terms energy: -150.758209 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -557.671848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.671848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.946984 (E_RNA) where: Base-Base interactions energy: -416.576 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.930 local terms energy: -140.710799 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -518.922259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.922259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.480064 (E_RNA) where: Base-Base interactions energy: -386.295 where: short stacking energy: -137.551 Base-Backbone interact. energy: 3.135 local terms energy: -136.320564 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -39.267 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: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -527.323031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.323031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.159328 (E_RNA) where: Base-Base interactions energy: -397.160 where: short stacking energy: -139.826 Base-Backbone interact. energy: 0.267 local terms energy: -133.384342 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -498.757725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.757725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.419906 (E_RNA) where: Base-Base interactions energy: -372.754 where: short stacking energy: -139.860 Base-Backbone interact. energy: -1.359 local terms energy: -128.306719 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -501.569335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.569335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.378044 (E_RNA) where: Base-Base interactions energy: -378.187 where: short stacking energy: -139.002 Base-Backbone interact. energy: 3.085 local terms energy: -128.276475 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -374.874962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.874962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.855484 (E_RNA) where: Base-Base interactions energy: -273.336 where: short stacking energy: -98.090 Base-Backbone interact. energy: -0.634 local terms energy: -111.885459 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -26.619 Dist. restrs. and SS energy: 10.981 (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: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -607.264480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.264480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.347603 (E_RNA) where: Base-Base interactions energy: -447.312 where: short stacking energy: -174.398 Base-Backbone interact. energy: -0.041 local terms energy: -165.678667 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.685 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -610.290595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.290595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.433560 (E_RNA) where: Base-Base interactions energy: -440.692 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.001 local terms energy: -169.740193 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -49.685 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: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -593.819922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.819922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.145215 (E_RNA) where: Base-Base interactions energy: -438.088 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.130 local terms energy: -155.927053 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -47.855 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: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -554.307032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.307032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.014972 (E_RNA) where: Base-Base interactions energy: -404.483 where: short stacking energy: -147.848 Base-Backbone interact. energy: -0.019 local terms energy: -150.512556 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -43.552 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: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -546.271782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.271782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.519441 (E_RNA) where: Base-Base interactions energy: -408.564 where: short stacking energy: -144.024 Base-Backbone interact. energy: 0.635 local terms energy: -139.687478 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -531.481807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.481807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.868951 (E_RNA) where: Base-Base interactions energy: -393.632 where: short stacking energy: -144.113 Base-Backbone interact. energy: -1.990 local terms energy: -136.247100 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -510.039594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.039594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.590237 (E_RNA) where: Base-Base interactions energy: -375.617 where: short stacking energy: -134.392 Base-Backbone interact. energy: 0.633 local terms energy: -135.605708 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -497.580355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.580355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.671492 (E_RNA) where: Base-Base interactions energy: -370.366 where: short stacking energy: -137.676 Base-Backbone interact. energy: -0.756 local terms energy: -130.549577 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -478.780714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.780714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.680273 (E_RNA) where: Base-Base interactions energy: -355.043 where: short stacking energy: -131.357 Base-Backbone interact. energy: -0.146 local terms energy: -125.490518 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -385.722170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.722170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.919211 (E_RNA) where: Base-Base interactions energy: -290.009 where: short stacking energy: -93.286 Base-Backbone interact. energy: 0.733 local terms energy: -101.643413 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -611.438306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.438306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.974023 (E_RNA) where: Base-Base interactions energy: -443.028 where: short stacking energy: -175.014 Base-Backbone interact. energy: -0.000 local terms energy: -168.945830 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -608.098561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.098561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.140202 (E_RNA) where: Base-Base interactions energy: -439.062 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.001 local terms energy: -170.147510 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -591.721743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.721743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.906705 (E_RNA) where: Base-Base interactions energy: -434.089 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.041 local terms energy: -157.776273 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -567.535599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.535599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.293637 (E_RNA) where: Base-Base interactions energy: -416.784 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.253 local terms energy: -151.256615 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -548.114243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.114243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.979085 (E_RNA) where: Base-Base interactions energy: -406.315 where: short stacking energy: -150.628 Base-Backbone interact. energy: 1.291 local terms energy: -144.337533 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -551.046923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.046923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.774343 (E_RNA) where: Base-Base interactions energy: -409.054 where: short stacking energy: -155.917 Base-Backbone interact. energy: -0.334 local terms energy: -142.385871 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -504.563089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.563089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.650772 (E_RNA) where: Base-Base interactions energy: -375.411 where: short stacking energy: -134.487 Base-Backbone interact. energy: -0.587 local terms energy: -129.653436 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -493.829702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.829702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.806135 (E_RNA) where: Base-Base interactions energy: -364.981 where: short stacking energy: -133.316 Base-Backbone interact. energy: 0.389 local terms energy: -131.213832 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -487.046885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.046885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.522134 (E_RNA) where: Base-Base interactions energy: -355.104 where: short stacking energy: -135.207 Base-Backbone interact. energy: 0.578 local terms energy: -137.996668 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 5.475 (S_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: 106 Temperature: 1.350000 Total energy: -391.554695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.554695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.765187 (E_RNA) where: Base-Base interactions energy: -288.683 where: short stacking energy: -103.211 Base-Backbone interact. energy: -0.076 local terms energy: -112.006616 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -27.803 Dist. restrs. and SS energy: 9.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -619.322950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.322950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.483680 (E_RNA) where: Base-Base interactions energy: -447.158 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.042 local terms energy: -172.283658 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -606.948331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.948331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.110106 (E_RNA) where: Base-Base interactions energy: -443.534 where: short stacking energy: -173.699 Base-Backbone interact. energy: -0.006 local terms energy: -163.569876 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -590.186978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.186978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.202319 (E_RNA) where: Base-Base interactions energy: -427.239 where: short stacking energy: -155.240 Base-Backbone interact. energy: 0.125 local terms energy: -163.087907 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -545.006665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.006665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.367796 (E_RNA) where: Base-Base interactions energy: -407.749 where: short stacking energy: -151.993 Base-Backbone interact. energy: -0.709 local terms energy: -138.662838 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -549.762371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.762371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.144987 (E_RNA) where: Base-Base interactions energy: -418.785 where: short stacking energy: -151.002 Base-Backbone interact. energy: 0.122 local terms energy: -131.481637 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -535.413090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.413090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.947619 (E_RNA) where: Base-Base interactions energy: -398.014 where: short stacking energy: -141.494 Base-Backbone interact. energy: 0.847 local terms energy: -138.780125 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -513.310803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.310803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.917226 (E_RNA) where: Base-Base interactions energy: -380.692 where: short stacking energy: -138.736 Base-Backbone interact. energy: 0.423 local terms energy: -133.648230 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -503.088640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.088640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.672501 (E_RNA) where: Base-Base interactions energy: -376.987 where: short stacking energy: -135.430 Base-Backbone interact. energy: 3.946 local terms energy: -131.631015 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -468.148598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.148598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.154114 (E_RNA) where: Base-Base interactions energy: -337.213 where: short stacking energy: -131.086 Base-Backbone interact. energy: -0.982 local terms energy: -137.959251 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 8.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -342.740737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.740737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.815099 (E_RNA) where: Base-Base interactions energy: -255.392 where: short stacking energy: -93.409 Base-Backbone interact. energy: 1.869 local terms energy: -96.292665 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -21.139 Dist. restrs. and SS energy: 7.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -606.602075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.602075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.770128 (E_RNA) where: Base-Base interactions energy: -437.448 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.123 local terms energy: -169.199045 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -49.399 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: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -611.718264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.718264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.850993 (E_RNA) where: Base-Base interactions energy: -437.479 where: short stacking energy: -165.428 Base-Backbone interact. energy: -0.280 local terms energy: -174.092010 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -51.494 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: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -589.427946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.427946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.929802 (E_RNA) where: Base-Base interactions energy: -427.915 where: short stacking energy: -167.642 Base-Backbone interact. energy: -0.042 local terms energy: -161.972292 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -563.636228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.636228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.058028 (E_RNA) where: Base-Base interactions energy: -416.288 where: short stacking energy: -151.740 Base-Backbone interact. energy: -0.319 local terms energy: -148.275488 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -542.282317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.282317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.075840 (E_RNA) where: Base-Base interactions energy: -397.247 where: short stacking energy: -143.976 Base-Backbone interact. energy: 1.382 local terms energy: -148.210856 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -544.997874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.997874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.485571 (E_RNA) where: Base-Base interactions energy: -410.379 where: short stacking energy: -146.684 Base-Backbone interact. energy: -0.148 local terms energy: -134.958320 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -518.555398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.555398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.249748 (E_RNA) where: Base-Base interactions energy: -382.179 where: short stacking energy: -137.300 Base-Backbone interact. energy: 1.644 local terms energy: -138.714427 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -491.633687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.633687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.447078 (E_RNA) where: Base-Base interactions energy: -364.561 where: short stacking energy: -131.468 Base-Backbone interact. energy: 1.928 local terms energy: -129.813357 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -33.733 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: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -514.771809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.771809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.852821 (E_RNA) where: Base-Base interactions energy: -393.034 where: short stacking energy: -148.466 Base-Backbone interact. energy: -0.836 local terms energy: -124.982962 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -330.881082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.881082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.982050 (E_RNA) where: Base-Base interactions energy: -243.002 where: short stacking energy: -91.307 Base-Backbone interact. energy: 1.767 local terms energy: -100.747354 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -19.247 Dist. restrs. and SS energy: 11.101 (S_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: 109 Temperature: 0.900000 Total energy: -605.596548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.596548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.822858 (E_RNA) where: Base-Base interactions energy: -449.720 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.001 local terms energy: -156.102079 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -600.651635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.651635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.037096 (E_RNA) where: Base-Base interactions energy: -442.506 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.001 local terms energy: -158.530603 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -594.590205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.590205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.769861 (E_RNA) where: Base-Base interactions energy: -429.337 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.005 local terms energy: -165.428279 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -48.385 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: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -556.002413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.002413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.193323 (E_RNA) where: Base-Base interactions energy: -414.322 where: short stacking energy: -150.543 Base-Backbone interact. energy: -0.097 local terms energy: -141.774686 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -40.498 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: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -548.102260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.102260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.783585 (E_RNA) where: Base-Base interactions energy: -410.002 where: short stacking energy: -150.645 Base-Backbone interact. energy: 0.116 local terms energy: -139.892407 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -520.132278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.132278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.849045 (E_RNA) where: Base-Base interactions energy: -392.361 where: short stacking energy: -139.096 Base-Backbone interact. energy: 0.395 local terms energy: -128.882541 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -38.760 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: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -532.501917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.501917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.109470 (E_RNA) where: Base-Base interactions energy: -403.116 where: short stacking energy: -142.568 Base-Backbone interact. energy: 2.619 local terms energy: -132.612434 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -510.167173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.167173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.730297 (E_RNA) where: Base-Base interactions energy: -400.945 where: short stacking energy: -146.115 Base-Backbone interact. energy: -0.561 local terms energy: -109.224395 where: bonds (distance) C4'-P energy: -9.649 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -41.641 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: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -483.181378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.181378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.254681 (E_RNA) where: Base-Base interactions energy: -353.823 where: short stacking energy: -129.819 Base-Backbone interact. energy: -0.941 local terms energy: -130.491064 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -370.131844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.131844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.213883 (E_RNA) where: Base-Base interactions energy: -280.575 where: short stacking energy: -93.903 Base-Backbone interact. energy: -0.538 local terms energy: -97.101059 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 8.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -607.016892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.016892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.053159 (E_RNA) where: Base-Base interactions energy: -448.263 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.001 local terms energy: -158.789712 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -601.602229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.602229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.812290 (E_RNA) where: Base-Base interactions energy: -434.840 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.177 local terms energy: -166.924392 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -587.167128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.167128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.504278 (E_RNA) where: Base-Base interactions energy: -432.840 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.004 local terms energy: -154.660466 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -556.684918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.684918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.396724 (E_RNA) where: Base-Base interactions energy: -417.125 where: short stacking energy: -150.700 Base-Backbone interact. energy: 1.257 local terms energy: -141.528108 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -544.765450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.765450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.839830 (E_RNA) where: Base-Base interactions energy: -406.168 where: short stacking energy: -151.010 Base-Backbone interact. energy: -0.117 local terms energy: -139.554353 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -532.605850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.605850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.426624 (E_RNA) where: Base-Base interactions energy: -387.874 where: short stacking energy: -136.971 Base-Backbone interact. energy: 1.899 local terms energy: -148.090889 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -525.869128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.869128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.096110 (E_RNA) where: Base-Base interactions energy: -382.594 where: short stacking energy: -145.145 Base-Backbone interact. energy: -0.584 local terms energy: -143.918264 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 1.227 (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: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -509.371949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.371949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.701662 (E_RNA) where: Base-Base interactions energy: -388.093 where: short stacking energy: -146.282 Base-Backbone interact. energy: -0.573 local terms energy: -121.035901 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -35.444 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: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -495.097643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.097643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.777043 (E_RNA) where: Base-Base interactions energy: -359.429 where: short stacking energy: -138.146 Base-Backbone interact. energy: -0.435 local terms energy: -136.912502 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -35.397 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: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -375.384993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.384993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.164827 (E_RNA) where: Base-Base interactions energy: -270.680 where: short stacking energy: -90.674 Base-Backbone interact. energy: 3.899 local terms energy: -113.383789 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 4.780 (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: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -610.672512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.672512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.112072 (E_RNA) where: Base-Base interactions energy: -444.169 where: short stacking energy: -171.255 Base-Backbone interact. energy: -0.001 local terms energy: -166.942867 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -601.491661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.491661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.697186 (E_RNA) where: Base-Base interactions energy: -442.155 where: short stacking energy: -170.508 Base-Backbone interact. energy: 0.816 local terms energy: -160.358792 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -48.676 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: 111 Temperature: 1.000000 Total energy: -597.393842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.393842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.539330 (E_RNA) where: Base-Base interactions energy: -436.416 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.001 local terms energy: -161.122826 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -557.381854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.381854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.751881 (E_RNA) where: Base-Base interactions energy: -413.821 where: short stacking energy: -151.423 Base-Backbone interact. energy: -0.643 local terms energy: -144.265854 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -543.799369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.799369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.927842 (E_RNA) where: Base-Base interactions energy: -401.085 where: short stacking energy: -147.807 Base-Backbone interact. energy: -0.408 local terms energy: -143.434820 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 1.128 (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: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -545.344137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.344137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.929471 (E_RNA) where: Base-Base interactions energy: -408.205 where: short stacking energy: -151.121 Base-Backbone interact. energy: -0.311 local terms energy: -137.413865 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -38.983 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: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -511.005377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.005377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.437470 (E_RNA) where: Base-Base interactions energy: -388.300 where: short stacking energy: -142.113 Base-Backbone interact. energy: 1.779 local terms energy: -125.971907 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -497.284965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.284965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.723725 (E_RNA) where: Base-Base interactions energy: -373.866 where: short stacking energy: -134.655 Base-Backbone interact. energy: -0.626 local terms energy: -125.231922 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -489.159318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.159318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.661493 (E_RNA) where: Base-Base interactions energy: -362.183 where: short stacking energy: -134.488 Base-Backbone interact. energy: 0.831 local terms energy: -131.309354 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 3.502 (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: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -354.719459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.719459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.178445 (E_RNA) where: Base-Base interactions energy: -257.393 where: short stacking energy: -98.510 Base-Backbone interact. energy: 1.060 local terms energy: -109.845984 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 11.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -611.224154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.224154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.628459 (E_RNA) where: Base-Base interactions energy: -446.614 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.001 local terms energy: -165.013906 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -53.401 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: 112 Temperature: 0.950000 Total energy: -606.178008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.178008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.313084 (E_RNA) where: Base-Base interactions energy: -446.631 where: short stacking energy: -167.448 Base-Backbone interact. energy: -0.000 local terms energy: -159.682016 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -48.921 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: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -603.638365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.638365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.721603 (E_RNA) where: Base-Base interactions energy: -440.048 where: short stacking energy: -167.639 Base-Backbone interact. energy: -0.239 local terms energy: -163.433715 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -557.569955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.569955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.615129 (E_RNA) where: Base-Base interactions energy: -412.070 where: short stacking energy: -154.716 Base-Backbone interact. energy: 0.042 local terms energy: -146.586730 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -42.170 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: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -553.114417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.114417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.638209 (E_RNA) where: Base-Base interactions energy: -401.646 where: short stacking energy: -147.807 Base-Backbone interact. energy: -1.246 local terms energy: -151.746240 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -538.487784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.487784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.320915 (E_RNA) where: Base-Base interactions energy: -394.972 where: short stacking energy: -144.991 Base-Backbone interact. energy: 1.221 local terms energy: -145.569283 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -509.345090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.345090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.200044 (E_RNA) where: Base-Base interactions energy: -376.205 where: short stacking energy: -133.026 Base-Backbone interact. energy: 0.253 local terms energy: -134.247847 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -39.234 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: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -492.952771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.952771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.513046 (E_RNA) where: Base-Base interactions energy: -385.250 where: short stacking energy: -128.661 Base-Backbone interact. energy: 2.143 local terms energy: -110.405806 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -31.236 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -503.557404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.557404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.838028 (E_RNA) where: Base-Base interactions energy: -374.548 where: short stacking energy: -135.841 Base-Backbone interact. energy: -0.243 local terms energy: -130.047098 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -368.271940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.271940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.746047 (E_RNA) where: Base-Base interactions energy: -276.668 where: short stacking energy: -91.318 Base-Backbone interact. energy: 1.153 local terms energy: -98.231032 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -21.704 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -617.505825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.505825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.636530 (E_RNA) where: Base-Base interactions energy: -446.739 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.005 local terms energy: -170.892431 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -605.376698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.376698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.710384 (E_RNA) where: Base-Base interactions energy: -447.329 where: short stacking energy: -170.798 Base-Backbone interact. energy: -0.000 local terms energy: -158.381175 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -594.587871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.587871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.956144 (E_RNA) where: Base-Base interactions energy: -433.481 where: short stacking energy: -170.699 Base-Backbone interact. energy: -0.041 local terms energy: -161.433352 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -563.858189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.858189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.201389 (E_RNA) where: Base-Base interactions energy: -418.225 where: short stacking energy: -151.935 Base-Backbone interact. energy: -0.746 local terms energy: -145.231113 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -549.992589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.992589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.204226 (E_RNA) where: Base-Base interactions energy: -419.148 where: short stacking energy: -151.977 Base-Backbone interact. energy: -1.841 local terms energy: -130.214999 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -531.421753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.421753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.645121 (E_RNA) where: Base-Base interactions energy: -406.871 where: short stacking energy: -138.348 Base-Backbone interact. energy: 2.796 local terms energy: -128.276073 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -504.860662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.860662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.139611 (E_RNA) where: Base-Base interactions energy: -373.426 where: short stacking energy: -129.364 Base-Backbone interact. energy: 0.250 local terms energy: -133.226720 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -520.715714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.715714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.118849 (E_RNA) where: Base-Base interactions energy: -391.949 where: short stacking energy: -148.142 Base-Backbone interact. energy: -0.577 local terms energy: -131.592850 where: bonds (distance) C4'-P energy: -11.150 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -488.981865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.981865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.183052 (E_RNA) where: Base-Base interactions energy: -359.367 where: short stacking energy: -127.138 Base-Backbone interact. energy: -0.673 local terms energy: -132.142284 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 3.201 (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: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -387.746931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.746931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.741318 (E_RNA) where: Base-Base interactions energy: -295.037 where: short stacking energy: -91.708 Base-Backbone interact. energy: 3.729 local terms energy: -101.433368 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -608.256804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.256804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.604487 (E_RNA) where: Base-Base interactions energy: -444.289 where: short stacking energy: -171.207 Base-Backbone interact. energy: -0.001 local terms energy: -164.314686 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -47.325 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: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -612.425345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.425345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.686010 (E_RNA) where: Base-Base interactions energy: -445.856 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.123 local terms energy: -166.707378 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -50.669 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: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -588.136464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.136464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.230317 (E_RNA) where: Base-Base interactions energy: -436.042 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.000 local terms energy: -152.187449 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -48.342 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: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -559.123295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.123295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.641322 (E_RNA) where: Base-Base interactions energy: -416.320 where: short stacking energy: -150.204 Base-Backbone interact. energy: 2.282 local terms energy: -145.603820 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -555.513942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.513942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.281788 (E_RNA) where: Base-Base interactions energy: -413.845 where: short stacking energy: -149.740 Base-Backbone interact. energy: 7.019 local terms energy: -150.385800 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -524.388858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.388858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.050805 (E_RNA) where: Base-Base interactions energy: -386.065 where: short stacking energy: -142.189 Base-Backbone interact. energy: -1.684 local terms energy: -138.156174 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -497.657485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.657485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.448078 (E_RNA) where: Base-Base interactions energy: -360.360 where: short stacking energy: -126.319 Base-Backbone interact. energy: -1.250 local terms energy: -139.391762 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -506.722249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.722249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.260888 (E_RNA) where: Base-Base interactions energy: -386.276 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.454 local terms energy: -122.530940 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 2.539 (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: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -523.345835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.345835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.779908 (E_RNA) where: Base-Base interactions energy: -397.276 where: short stacking energy: -141.847 Base-Backbone interact. energy: 0.905 local terms energy: -127.408737 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -36.368 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: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -368.928438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.928438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.618873 (E_RNA) where: Base-Base interactions energy: -271.371 where: short stacking energy: -92.873 Base-Backbone interact. energy: 0.687 local terms energy: -104.934046 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -619.575506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.575506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.636749 (E_RNA) where: Base-Base interactions energy: -447.746 where: short stacking energy: -174.025 Base-Backbone interact. energy: -0.002 local terms energy: -171.888912 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -49.765 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: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -599.020761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.020761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.231162 (E_RNA) where: Base-Base interactions energy: -437.481 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.003 local terms energy: -161.746640 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.423 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: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -606.404125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.404125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.915048 (E_RNA) where: Base-Base interactions energy: -440.214 where: short stacking energy: -171.609 Base-Backbone interact. energy: -0.239 local terms energy: -166.462028 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -47.874 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: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -552.735335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.735335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.350844 (E_RNA) where: Base-Base interactions energy: -408.166 where: short stacking energy: -152.145 Base-Backbone interact. energy: -0.022 local terms energy: -145.162598 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -40.060 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: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -533.414067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.414067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.014284 (E_RNA) where: Base-Base interactions energy: -406.947 where: short stacking energy: -145.079 Base-Backbone interact. energy: 0.123 local terms energy: -129.439891 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -517.632199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.632199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.977304 (E_RNA) where: Base-Base interactions energy: -391.549 where: short stacking energy: -138.853 Base-Backbone interact. energy: -0.405 local terms energy: -126.126156 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -528.622507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.622507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.109201 (E_RNA) where: Base-Base interactions energy: -396.732 where: short stacking energy: -148.869 Base-Backbone interact. energy: -0.238 local terms energy: -132.138738 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -495.813482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.813482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.537784 (E_RNA) where: Base-Base interactions energy: -368.789 where: short stacking energy: -131.542 Base-Backbone interact. energy: -0.035 local terms energy: -128.713537 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -498.095282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.095282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.862996 (E_RNA) where: Base-Base interactions energy: -374.027 where: short stacking energy: -129.224 Base-Backbone interact. energy: -0.722 local terms energy: -124.114273 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -39.897 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: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -365.895593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.895593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.754470 (E_RNA) where: Base-Base interactions energy: -278.522 where: short stacking energy: -81.503 Base-Backbone interact. energy: 2.194 local terms energy: -96.426614 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -612.125999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.125999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.245959 (E_RNA) where: Base-Base interactions energy: -449.107 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.002 local terms energy: -163.137117 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -599.407974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.407974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.535548 (E_RNA) where: Base-Base interactions energy: -445.284 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.047 local terms energy: -154.204401 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -600.253391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.253391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.479118 (E_RNA) where: Base-Base interactions energy: -436.137 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.043 local terms energy: -164.298555 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -50.866 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: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -555.085168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.085168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.592042 (E_RNA) where: Base-Base interactions energy: -421.291 where: short stacking energy: -155.205 Base-Backbone interact. energy: -2.106 local terms energy: -132.194804 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -540.340304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.340304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.052302 (E_RNA) where: Base-Base interactions energy: -397.152 where: short stacking energy: -141.348 Base-Backbone interact. energy: -0.088 local terms energy: -144.307204 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -537.168914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.168914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.955181 (E_RNA) where: Base-Base interactions energy: -405.002 where: short stacking energy: -147.069 Base-Backbone interact. energy: 0.526 local terms energy: -135.191735 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -530.225057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.225057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.602211 (E_RNA) where: Base-Base interactions energy: -397.816 where: short stacking energy: -143.348 Base-Backbone interact. energy: -0.463 local terms energy: -133.669447 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -517.346574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.346574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.853969 (E_RNA) where: Base-Base interactions energy: -383.808 where: short stacking energy: -144.993 Base-Backbone interact. energy: 2.631 local terms energy: -137.676132 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -494.932693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.932693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.763702 (E_RNA) where: Base-Base interactions energy: -364.160 where: short stacking energy: -136.099 Base-Backbone interact. energy: -0.753 local terms energy: -130.850559 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -374.268466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.268466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.697840 (E_RNA) where: Base-Base interactions energy: -281.672 where: short stacking energy: -95.867 Base-Backbone interact. energy: 0.345 local terms energy: -97.371421 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -604.476889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.476889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.615497 (E_RNA) where: Base-Base interactions energy: -447.100 where: short stacking energy: -172.456 Base-Backbone interact. energy: -0.001 local terms energy: -157.514056 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -49.657 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: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -597.539222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.539222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.652849 (E_RNA) where: Base-Base interactions energy: -437.348 where: short stacking energy: -169.220 Base-Backbone interact. energy: -0.002 local terms energy: -160.303121 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -49.042 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: 117 Temperature: 1.000000 Total energy: -595.896746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.896746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.342841 (E_RNA) where: Base-Base interactions energy: -435.903 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.756 local terms energy: -160.335734 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -562.585924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.585924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.895234 (E_RNA) where: Base-Base interactions energy: -416.278 where: short stacking energy: -149.497 Base-Backbone interact. energy: 0.278 local terms energy: -146.894826 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -527.271183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.271183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.066606 (E_RNA) where: Base-Base interactions energy: -389.110 where: short stacking energy: -142.288 Base-Backbone interact. energy: 1.167 local terms energy: -140.123907 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -530.213202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.213202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.843000 (E_RNA) where: Base-Base interactions energy: -395.707 where: short stacking energy: -139.633 Base-Backbone interact. energy: -2.337 local terms energy: -132.799065 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -516.461399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.461399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.982354 (E_RNA) where: Base-Base interactions energy: -405.313 where: short stacking energy: -150.601 Base-Backbone interact. energy: 1.769 local terms energy: -114.464274 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -511.253351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.253351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.073543 (E_RNA) where: Base-Base interactions energy: -385.323 where: short stacking energy: -140.132 Base-Backbone interact. energy: 0.716 local terms energy: -127.466559 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -506.070677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.070677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.402179 (E_RNA) where: Base-Base interactions energy: -382.832 where: short stacking energy: -141.508 Base-Backbone interact. energy: -1.458 local terms energy: -124.112350 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -382.672107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.672107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.002032 (E_RNA) where: Base-Base interactions energy: -296.092 where: short stacking energy: -100.269 Base-Backbone interact. energy: -0.165 local terms energy: -94.745423 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 8.330 (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: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -612.014341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.014341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.191943 (E_RNA) where: Base-Base interactions energy: -438.400 where: short stacking energy: -165.883 Base-Backbone interact. energy: -0.001 local terms energy: -173.790884 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -51.591 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: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -603.548199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.548199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.863265 (E_RNA) where: Base-Base interactions energy: -445.317 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.001 local terms energy: -158.545395 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -600.303548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.303548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.545868 (E_RNA) where: Base-Base interactions energy: -439.834 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.001 local terms energy: -160.711155 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -567.890691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.890691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.012531 (E_RNA) where: Base-Base interactions energy: -420.339 where: short stacking energy: -154.883 Base-Backbone interact. energy: -0.560 local terms energy: -147.113444 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -43.057 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: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -536.416509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.416509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.244389 (E_RNA) where: Base-Base interactions energy: -396.022 where: short stacking energy: -140.743 Base-Backbone interact. energy: 0.014 local terms energy: -141.236517 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -38.376 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: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -525.641679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.641679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.730191 (E_RNA) where: Base-Base interactions energy: -392.644 where: short stacking energy: -142.852 Base-Backbone interact. energy: 1.065 local terms energy: -135.151389 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -557.792804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.792804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.308401 (E_RNA) where: Base-Base interactions energy: -417.549 where: short stacking energy: -156.993 Base-Backbone interact. energy: -0.726 local terms energy: -140.032651 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -44.909 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: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -506.545146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.545146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.961656 (E_RNA) where: Base-Base interactions energy: -393.471 where: short stacking energy: -137.391 Base-Backbone interact. energy: -0.132 local terms energy: -117.473878 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -403.115651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.115651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.844108 (E_RNA) where: Base-Base interactions energy: -300.196 where: short stacking energy: -94.041 Base-Backbone interact. energy: 3.297 local terms energy: -109.945113 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 3.728 (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: 118 Temperature: 1.350000 Total energy: -459.835271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.835271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.112210 (E_RNA) where: Base-Base interactions energy: -344.892 where: short stacking energy: -125.388 Base-Backbone interact. energy: -0.165 local terms energy: -118.055980 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -610.930767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.930767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.188873 (E_RNA) where: Base-Base interactions energy: -446.483 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.156 local terms energy: -165.976051 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -602.419011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.419011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.529241 (E_RNA) where: Base-Base interactions energy: -444.903 where: short stacking energy: -165.322 Base-Backbone interact. energy: -0.003 local terms energy: -157.623337 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -48.527 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: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -598.199102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.199102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.419848 (E_RNA) where: Base-Base interactions energy: -434.883 where: short stacking energy: -163.549 Base-Backbone interact. energy: -0.002 local terms energy: -163.534530 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -48.797 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: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -566.416530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.416530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.936557 (E_RNA) where: Base-Base interactions energy: -414.973 where: short stacking energy: -158.678 Base-Backbone interact. energy: -1.943 local terms energy: -150.020575 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -531.766567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.766567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.920193 (E_RNA) where: Base-Base interactions energy: -384.314 where: short stacking energy: -139.805 Base-Backbone interact. energy: -0.327 local terms energy: -148.279819 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -561.880306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.880306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.158855 (E_RNA) where: Base-Base interactions energy: -414.895 where: short stacking energy: -151.628 Base-Backbone interact. energy: -0.122 local terms energy: -147.142432 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -510.434699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.434699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.882607 (E_RNA) where: Base-Base interactions energy: -393.250 where: short stacking energy: -149.798 Base-Backbone interact. energy: 0.633 local terms energy: -119.265524 where: bonds (distance) C4'-P energy: -9.390 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -524.714671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.714671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.212230 (E_RNA) where: Base-Base interactions energy: -390.991 where: short stacking energy: -142.539 Base-Backbone interact. energy: 2.033 local terms energy: -136.254277 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -420.670378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.670378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.705120 (E_RNA) where: Base-Base interactions energy: -309.913 where: short stacking energy: -109.579 Base-Backbone interact. energy: 3.171 local terms energy: -120.962672 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -483.944096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.944096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.529672 (E_RNA) where: Base-Base interactions energy: -357.977 where: short stacking energy: -134.987 Base-Backbone interact. energy: -1.202 local terms energy: -127.350482 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 2.586 (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: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -610.901339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.901339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.105823 (E_RNA) where: Base-Base interactions energy: -443.724 where: short stacking energy: -172.491 Base-Backbone interact. energy: -0.123 local terms energy: -167.258757 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -50.239 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: 120 Temperature: 0.950000 Total energy: -611.844292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.844292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.174292 (E_RNA) where: Base-Base interactions energy: -440.912 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.279 local terms energy: -170.983226 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -50.753 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: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -571.145413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.145413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.367889 (E_RNA) where: Base-Base interactions energy: -421.706 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.623 local terms energy: -149.039073 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -585.215804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.215804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.277616 (E_RNA) where: Base-Base interactions energy: -441.042 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.005 local terms energy: -144.230562 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -560.008310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.008310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.181971 (E_RNA) where: Base-Base interactions energy: -421.360 where: short stacking energy: -150.434 Base-Backbone interact. energy: -0.207 local terms energy: -138.615267 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -527.115949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.115949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.393815 (E_RNA) where: Base-Base interactions energy: -386.914 where: short stacking energy: -136.234 Base-Backbone interact. energy: -0.097 local terms energy: -140.381988 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -536.341626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.341626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.990235 (E_RNA) where: Base-Base interactions energy: -394.712 where: short stacking energy: -147.006 Base-Backbone interact. energy: -0.544 local terms energy: -141.734258 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -42.000 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: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -508.582770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.582770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.749417 (E_RNA) where: Base-Base interactions energy: -375.882 where: short stacking energy: -134.589 Base-Backbone interact. energy: 1.622 local terms energy: -139.365977 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -480.769805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.769805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.914910 (E_RNA) where: Base-Base interactions energy: -348.565 where: short stacking energy: -125.529 Base-Backbone interact. energy: 0.894 local terms energy: -135.243967 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -36.901 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: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -408.091889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.091889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.195661 (E_RNA) where: Base-Base interactions energy: -307.492 where: short stacking energy: -100.849 Base-Backbone interact. energy: 0.856 local terms energy: -105.559501 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -27.446 Dist. restrs. and SS energy: 4.104 (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: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -614.428246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.428246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.763406 (E_RNA) where: Base-Base interactions energy: -439.112 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.336 local terms energy: -175.316032 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -50.924 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: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -569.405212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.405212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.594366 (E_RNA) where: Base-Base interactions energy: -419.443 where: short stacking energy: -155.808 Base-Backbone interact. energy: 5.180 local terms energy: -155.331802 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -42.114 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: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -593.246800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.246800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.702551 (E_RNA) where: Base-Base interactions energy: -444.315 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.290 local terms energy: -149.097221 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -567.626411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.626411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.915930 (E_RNA) where: Base-Base interactions energy: -418.779 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.233 local terms energy: -148.903867 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -42.951 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: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -583.780124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.780124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.652451 (E_RNA) where: Base-Base interactions energy: -434.282 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.280 local terms energy: -150.089805 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -46.529 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: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -525.765082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.765082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.357979 (E_RNA) where: Base-Base interactions energy: -393.276 where: short stacking energy: -140.272 Base-Backbone interact. energy: 3.961 local terms energy: -137.043506 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -532.194516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.194516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.170759 (E_RNA) where: Base-Base interactions energy: -395.553 where: short stacking energy: -148.788 Base-Backbone interact. energy: 0.184 local terms energy: -137.801872 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -516.143876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.143876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.852850 (E_RNA) where: Base-Base interactions energy: -376.760 where: short stacking energy: -141.260 Base-Backbone interact. energy: -1.067 local terms energy: -140.026208 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -40.375 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: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -498.938038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.938038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.194427 (E_RNA) where: Base-Base interactions energy: -366.687 where: short stacking energy: -129.835 Base-Backbone interact. energy: -0.214 local terms energy: -133.293798 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -399.319945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.319945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.013041 (E_RNA) where: Base-Base interactions energy: -293.643 where: short stacking energy: -103.667 Base-Backbone interact. energy: -0.851 local terms energy: -113.519120 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 8.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -616.085003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.085003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.559401 (E_RNA) where: Base-Base interactions energy: -447.497 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.042 local terms energy: -169.020027 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -49.796 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: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -571.038704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.038704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.246218 (E_RNA) where: Base-Base interactions energy: -419.534 where: short stacking energy: -156.427 Base-Backbone interact. energy: 0.748 local terms energy: -152.460118 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -574.839763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.839763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.152921 (E_RNA) where: Base-Base interactions energy: -431.678 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.304 local terms energy: -143.170614 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -585.995252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.995252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.877651 (E_RNA) where: Base-Base interactions energy: -432.744 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.016 local terms energy: -154.116978 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -50.220 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: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -585.910747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.910747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.642343 (E_RNA) where: Base-Base interactions energy: -434.440 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.588 local terms energy: -151.614835 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -49.705 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: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -537.368155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.368155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.066042 (E_RNA) where: Base-Base interactions energy: -389.483 where: short stacking energy: -135.066 Base-Backbone interact. energy: 0.398 local terms energy: -148.980680 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -523.812046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.812046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.654563 (E_RNA) where: Base-Base interactions energy: -399.846 where: short stacking energy: -148.743 Base-Backbone interact. energy: 2.076 local terms energy: -126.884454 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -525.241072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.241072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.012063 (E_RNA) where: Base-Base interactions energy: -386.390 where: short stacking energy: -139.409 Base-Backbone interact. energy: -0.557 local terms energy: -139.065283 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -492.071804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.071804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.529643 (E_RNA) where: Base-Base interactions energy: -366.451 where: short stacking energy: -137.671 Base-Backbone interact. energy: -0.481 local terms energy: -128.597874 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -371.350464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.350464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.088773 (E_RNA) where: Base-Base interactions energy: -269.135 where: short stacking energy: -106.293 Base-Backbone interact. energy: -0.700 local terms energy: -110.253587 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 8.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -614.739113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.739113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.075322 (E_RNA) where: Base-Base interactions energy: -444.673 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.001 local terms energy: -170.401678 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -580.222698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.222698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.493607 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.084 local terms energy: -146.269834 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -45.601 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: 123 Temperature: 1.000000 Total energy: -556.451526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.451526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.194096 (E_RNA) where: Base-Base interactions energy: -420.967 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.101 local terms energy: -136.126165 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -583.742324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.742324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.850395 (E_RNA) where: Base-Base interactions energy: -434.636 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.050 local terms energy: -149.164652 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -47.997 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: 123 Temperature: 1.100000 Total energy: -576.745508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.745508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.010465 (E_RNA) where: Base-Base interactions energy: -422.128 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.001 local terms energy: -154.881935 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -547.154598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.154598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.740112 (E_RNA) where: Base-Base interactions energy: -403.673 where: short stacking energy: -149.504 Base-Backbone interact. energy: 0.123 local terms energy: -144.189411 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -42.207 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: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -532.685367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.685367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.142880 (E_RNA) where: Base-Base interactions energy: -380.432 where: short stacking energy: -139.436 Base-Backbone interact. energy: 0.211 local terms energy: -152.922186 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -526.175839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.175839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.859108 (E_RNA) where: Base-Base interactions energy: -399.821 where: short stacking energy: -139.029 Base-Backbone interact. energy: -2.047 local terms energy: -125.058374 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -507.806804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.806804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.371438 (E_RNA) where: Base-Base interactions energy: -379.790 where: short stacking energy: -141.074 Base-Backbone interact. energy: -0.103 local terms energy: -129.478358 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -375.419767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.419767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.263101 (E_RNA) where: Base-Base interactions energy: -284.849 where: short stacking energy: -101.981 Base-Backbone interact. energy: 1.955 local terms energy: -97.369728 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -20.844 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: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -592.969743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.969743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.147318 (E_RNA) where: Base-Base interactions energy: -426.260 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.341 local terms energy: -166.546221 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -47.070 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: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -614.135284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.135284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.257876 (E_RNA) where: Base-Base interactions energy: -451.624 where: short stacking energy: -173.423 Base-Backbone interact. energy: -0.001 local terms energy: -162.633090 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -593.868496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.868496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.156802 (E_RNA) where: Base-Base interactions energy: -433.785 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.000 local terms energy: -160.371091 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -553.380230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.380230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.357109 (E_RNA) where: Base-Base interactions energy: -406.871 where: short stacking energy: -145.297 Base-Backbone interact. energy: 0.945 local terms energy: -148.430945 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -42.540 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: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -580.199743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.199743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.503517 (E_RNA) where: Base-Base interactions energy: -432.763 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.006 local terms energy: -147.734539 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -541.260146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.260146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.696725 (E_RNA) where: Base-Base interactions energy: -403.101 where: short stacking energy: -152.503 Base-Backbone interact. energy: -1.376 local terms energy: -137.220027 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -39.385 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: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -529.223812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.223812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.642319 (E_RNA) where: Base-Base interactions energy: -396.315 where: short stacking energy: -143.907 Base-Backbone interact. energy: 5.392 local terms energy: -139.110164 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -528.900718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.900718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.372278 (E_RNA) where: Base-Base interactions energy: -394.707 where: short stacking energy: -139.198 Base-Backbone interact. energy: -0.663 local terms energy: -134.002832 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -38.756 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: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -502.180630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.180630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.956477 (E_RNA) where: Base-Base interactions energy: -379.565 where: short stacking energy: -131.750 Base-Backbone interact. energy: -0.474 local terms energy: -122.917262 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -35.757 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: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -407.479440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.479440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.583818 (E_RNA) where: Base-Base interactions energy: -312.694 where: short stacking energy: -106.087 Base-Backbone interact. energy: 4.900 local terms energy: -107.790191 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 8.104 (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: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -584.173038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.173038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.257925 (E_RNA) where: Base-Base interactions energy: -430.275 where: short stacking energy: -157.879 Base-Backbone interact. energy: -0.054 local terms energy: -153.929876 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -43.539 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: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -598.400726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.400726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.651352 (E_RNA) where: Base-Base interactions energy: -442.555 where: short stacking energy: -172.110 Base-Backbone interact. energy: -0.001 local terms energy: -156.094698 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -597.457077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.457077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.618639 (E_RNA) where: Base-Base interactions energy: -433.732 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.000 local terms energy: -163.886004 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -594.982640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.982640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.066415 (E_RNA) where: Base-Base interactions energy: -436.162 where: short stacking energy: -168.927 Base-Backbone interact. energy: -0.045 local terms energy: -158.859848 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -49.163 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: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -558.376316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.376316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.930048 (E_RNA) where: Base-Base interactions energy: -419.413 where: short stacking energy: -153.114 Base-Backbone interact. energy: 0.257 local terms energy: -139.774692 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -548.203068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.203068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.724053 (E_RNA) where: Base-Base interactions energy: -409.253 where: short stacking energy: -148.914 Base-Backbone interact. energy: 2.002 local terms energy: -141.473506 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -39.517 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: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -548.251191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.251191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.136223 (E_RNA) where: Base-Base interactions energy: -410.043 where: short stacking energy: -142.785 Base-Backbone interact. energy: 1.592 local terms energy: -141.388705 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -516.343248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.343248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.249992 (E_RNA) where: Base-Base interactions energy: -379.257 where: short stacking energy: -143.080 Base-Backbone interact. energy: 0.579 local terms energy: -139.572040 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -513.536260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.536260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.562270 (E_RNA) where: Base-Base interactions energy: -386.247 where: short stacking energy: -143.032 Base-Backbone interact. energy: 0.186 local terms energy: -129.872431 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -411.955110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.955110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.037443 (E_RNA) where: Base-Base interactions energy: -309.555 where: short stacking energy: -103.084 Base-Backbone interact. energy: 1.995 local terms energy: -110.477264 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -600.333510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.333510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.502343 (E_RNA) where: Base-Base interactions energy: -439.151 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.001 local terms energy: -161.350333 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -587.022840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.022840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.433259 (E_RNA) where: Base-Base interactions energy: -428.544 where: short stacking energy: -160.350 Base-Backbone interact. energy: 0.301 local terms energy: -159.191162 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -46.661 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: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -604.626502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.626502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.955249 (E_RNA) where: Base-Base interactions energy: -442.025 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.001 local terms energy: -162.929688 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -592.439000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.439000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.591223 (E_RNA) where: Base-Base interactions energy: -439.245 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.002 local terms energy: -153.501461 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -552.835986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.835986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.842856 (E_RNA) where: Base-Base interactions energy: -407.140 where: short stacking energy: -140.181 Base-Backbone interact. energy: -0.399 local terms energy: -146.304311 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -535.709268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.709268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.831558 (E_RNA) where: Base-Base interactions energy: -392.501 where: short stacking energy: -144.928 Base-Backbone interact. energy: 1.809 local terms energy: -146.139345 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -515.917125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.917125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.624314 (E_RNA) where: Base-Base interactions energy: -383.635 where: short stacking energy: -130.802 Base-Backbone interact. energy: -1.468 local terms energy: -131.521092 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -39.114 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: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -520.254276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.254276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.912179 (E_RNA) where: Base-Base interactions energy: -399.014 where: short stacking energy: -143.027 Base-Backbone interact. energy: -2.365 local terms energy: -119.533017 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -496.554110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.554110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.326481 (E_RNA) where: Base-Base interactions energy: -385.768 where: short stacking energy: -143.935 Base-Backbone interact. energy: 1.183 local terms energy: -114.087772 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -431.529796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.529796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.099911 (E_RNA) where: Base-Base interactions energy: -314.095 where: short stacking energy: -120.851 Base-Backbone interact. energy: -0.675 local terms energy: -128.330024 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 11.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -608.287089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.287089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.481252 (E_RNA) where: Base-Base interactions energy: -443.888 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.001 local terms energy: -164.592489 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -50.494 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: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -601.213552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.213552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.435471 (E_RNA) where: Base-Base interactions energy: -446.682 where: short stacking energy: -168.567 Base-Backbone interact. energy: -0.281 local terms energy: -154.471886 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -49.135 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: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -590.442197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.442197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.575349 (E_RNA) where: Base-Base interactions energy: -426.783 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.019 local terms energy: -163.773699 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -585.070153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.070153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.558200 (E_RNA) where: Base-Base interactions energy: -437.772 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.000 local terms energy: -147.785962 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -549.413821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.413821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.501119 (E_RNA) where: Base-Base interactions energy: -413.909 where: short stacking energy: -150.638 Base-Backbone interact. energy: 0.963 local terms energy: -137.554578 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -538.872003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.872003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.899073 (E_RNA) where: Base-Base interactions energy: -403.332 where: short stacking energy: -146.033 Base-Backbone interact. energy: 1.603 local terms energy: -138.170032 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -522.208675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.208675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.986046 (E_RNA) where: Base-Base interactions energy: -379.237 where: short stacking energy: -141.987 Base-Backbone interact. energy: 0.037 local terms energy: -144.785920 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -516.022717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.022717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.721644 (E_RNA) where: Base-Base interactions energy: -388.053 where: short stacking energy: -139.486 Base-Backbone interact. energy: -1.677 local terms energy: -126.991583 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -505.635774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.635774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.501233 (E_RNA) where: Base-Base interactions energy: -383.001 where: short stacking energy: -131.502 Base-Backbone interact. energy: 3.047 local terms energy: -126.546531 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -40.309 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: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -473.519954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.519954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.866356 (E_RNA) where: Base-Base interactions energy: -351.071 where: short stacking energy: -120.538 Base-Backbone interact. energy: -0.378 local terms energy: -126.417377 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -604.878851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.878851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.048688 (E_RNA) where: Base-Base interactions energy: -444.133 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.001 local terms energy: -160.914982 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -50.752 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: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -602.538386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.538386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.656916 (E_RNA) where: Base-Base interactions energy: -441.425 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.001 local terms energy: -161.230696 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -47.178 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: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -586.727574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.727574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.916361 (E_RNA) where: Base-Base interactions energy: -435.594 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.011 local terms energy: -151.311421 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -578.297786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.297786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.494659 (E_RNA) where: Base-Base interactions energy: -430.510 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.002 local terms energy: -147.982684 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -549.765615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.765615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.937898 (E_RNA) where: Base-Base interactions energy: -415.028 where: short stacking energy: -155.443 Base-Backbone interact. energy: -0.242 local terms energy: -135.667345 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -549.966887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.966887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.849956 (E_RNA) where: Base-Base interactions energy: -408.148 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.058 local terms energy: -142.644317 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -542.373473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.373473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.647053 (E_RNA) where: Base-Base interactions energy: -397.506 where: short stacking energy: -148.504 Base-Backbone interact. energy: -1.433 local terms energy: -144.707562 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -525.601717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.601717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.265488 (E_RNA) where: Base-Base interactions energy: -393.250 where: short stacking energy: -139.263 Base-Backbone interact. energy: -0.072 local terms energy: -132.943702 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -38.074 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: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -484.867042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.867042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.446425 (E_RNA) where: Base-Base interactions energy: -355.506 where: short stacking energy: -133.039 Base-Backbone interact. energy: 1.062 local terms energy: -135.002656 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -488.679438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.679438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.399941 (E_RNA) where: Base-Base interactions energy: -367.674 where: short stacking energy: -133.716 Base-Backbone interact. energy: -0.852 local terms energy: -121.873279 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -35.558 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: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -606.871503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.871503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.119105 (E_RNA) where: Base-Base interactions energy: -444.897 where: short stacking energy: -170.134 Base-Backbone interact. energy: -0.044 local terms energy: -162.178263 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -49.910 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: 129 Temperature: 0.950000 Total energy: -602.893082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.893082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.144019 (E_RNA) where: Base-Base interactions energy: -443.679 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.001 local terms energy: -159.464003 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -586.659513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.659513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.913551 (E_RNA) where: Base-Base interactions energy: -432.255 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.001 local terms energy: -154.657693 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -46.879 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: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -580.414984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.414984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.728202 (E_RNA) where: Base-Base interactions energy: -429.658 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.003 local terms energy: -151.066969 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -47.626 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: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -540.777211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.777211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.072033 (E_RNA) where: Base-Base interactions energy: -394.804 where: short stacking energy: -139.944 Base-Backbone interact. energy: -1.281 local terms energy: -144.987226 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -534.146238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.146238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.761451 (E_RNA) where: Base-Base interactions energy: -403.598 where: short stacking energy: -152.707 Base-Backbone interact. energy: -2.072 local terms energy: -129.091456 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -542.304045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.304045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.952458 (E_RNA) where: Base-Base interactions energy: -399.637 where: short stacking energy: -145.035 Base-Backbone interact. energy: -0.385 local terms energy: -142.931241 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -521.256995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.256995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.284877 (E_RNA) where: Base-Base interactions energy: -380.716 where: short stacking energy: -132.706 Base-Backbone interact. energy: 1.072 local terms energy: -143.092259 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -502.823343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.823343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.325435 (E_RNA) where: Base-Base interactions energy: -369.220 where: short stacking energy: -135.166 Base-Backbone interact. energy: -1.949 local terms energy: -138.156881 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -38.007 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: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -496.721157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.721157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.882506 (E_RNA) where: Base-Base interactions energy: -366.462 where: short stacking energy: -135.460 Base-Backbone interact. energy: -0.473 local terms energy: -136.976862 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.030 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -614.968011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.968011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.195003 (E_RNA) where: Base-Base interactions energy: -451.274 where: short stacking energy: -172.985 Base-Backbone interact. energy: -0.003 local terms energy: -163.917780 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -603.657603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.657603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.025752 (E_RNA) where: Base-Base interactions energy: -448.949 where: short stacking energy: -172.413 Base-Backbone interact. energy: -0.013 local terms energy: -155.063266 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -593.568609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.568609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.635595 (E_RNA) where: Base-Base interactions energy: -437.965 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.289 local terms energy: -157.550205 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -587.734211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.734211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.123654 (E_RNA) where: Base-Base interactions energy: -425.269 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.001 local terms energy: -162.854526 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -547.698175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.698175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.241064 (E_RNA) where: Base-Base interactions energy: -409.285 where: short stacking energy: -145.968 Base-Backbone interact. energy: 2.077 local terms energy: -141.032668 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -523.527127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.527127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.246684 (E_RNA) where: Base-Base interactions energy: -383.119 where: short stacking energy: -134.833 Base-Backbone interact. energy: -0.043 local terms energy: -141.084391 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -38.548 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: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -520.278883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.278883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.197290 (E_RNA) where: Base-Base interactions energy: -403.385 where: short stacking energy: -151.528 Base-Backbone interact. energy: 1.992 local terms energy: -122.194010 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.390 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -530.404435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.404435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.346675 (E_RNA) where: Base-Base interactions energy: -396.914 where: short stacking energy: -147.925 Base-Backbone interact. energy: -0.732 local terms energy: -133.700221 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -40.338 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: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -496.485629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.485629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.816444 (E_RNA) where: Base-Base interactions energy: -372.955 where: short stacking energy: -128.110 Base-Backbone interact. energy: 4.676 local terms energy: -128.537658 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -499.173928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.173928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.076252 (E_RNA) where: Base-Base interactions energy: -376.401 where: short stacking energy: -131.239 Base-Backbone interact. energy: -1.539 local terms energy: -122.136137 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -602.443256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.443256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.884830 (E_RNA) where: Base-Base interactions energy: -441.307 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.285 local terms energy: -161.292717 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -48.833 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: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -595.315337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.315337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.700540 (E_RNA) where: Base-Base interactions energy: -431.999 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.003 local terms energy: -163.698585 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -589.473063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.473063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.986436 (E_RNA) where: Base-Base interactions energy: -439.448 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.149 local terms energy: -150.390075 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -585.586801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.586801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.728591 (E_RNA) where: Base-Base interactions energy: -431.545 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.003 local terms energy: -154.180432 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -558.417436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.417436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.959011 (E_RNA) where: Base-Base interactions energy: -414.098 where: short stacking energy: -150.938 Base-Backbone interact. energy: 1.217 local terms energy: -146.078606 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -531.063776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.063776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.292160 (E_RNA) where: Base-Base interactions energy: -386.075 where: short stacking energy: -142.074 Base-Backbone interact. energy: -0.144 local terms energy: -146.081646 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -537.849160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.849160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.808317 (E_RNA) where: Base-Base interactions energy: -398.017 where: short stacking energy: -147.730 Base-Backbone interact. energy: 3.252 local terms energy: -144.499350 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -536.890590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.890590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.305980 (E_RNA) where: Base-Base interactions energy: -409.366 where: short stacking energy: -148.782 Base-Backbone interact. energy: 2.109 local terms energy: -130.048984 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -39.340 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: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -482.670020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.670020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.310204 (E_RNA) where: Base-Base interactions energy: -374.266 where: short stacking energy: -130.564 Base-Backbone interact. energy: -0.795 local terms energy: -110.640789 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -11.601 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -496.673758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.673758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.512110 (E_RNA) where: Base-Base interactions energy: -373.974 where: short stacking energy: -139.038 Base-Backbone interact. energy: -0.405 local terms energy: -126.366378 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -611.450115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.450115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.679539 (E_RNA) where: Base-Base interactions energy: -443.530 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.001 local terms energy: -169.537940 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -597.379635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.379635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.447405 (E_RNA) where: Base-Base interactions energy: -440.876 where: short stacking energy: -165.697 Base-Backbone interact. energy: -0.001 local terms energy: -156.570977 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -49.684 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: 132 Temperature: 1.000000 Total energy: -592.202532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.202532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.566404 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.002 local terms energy: -162.299475 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -591.319933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.319933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.376849 (E_RNA) where: Base-Base interactions energy: -438.975 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.001 local terms energy: -152.400872 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -25.654 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: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -558.912340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.912340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.550389 (E_RNA) where: Base-Base interactions energy: -414.179 where: short stacking energy: -150.886 Base-Backbone interact. energy: -0.985 local terms energy: -144.385569 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -544.230848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.230848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.616468 (E_RNA) where: Base-Base interactions energy: -406.474 where: short stacking energy: -148.158 Base-Backbone interact. energy: 1.985 local terms energy: -140.148986 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -520.820742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.820742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.935088 (E_RNA) where: Base-Base interactions energy: -387.521 where: short stacking energy: -144.648 Base-Backbone interact. energy: 1.512 local terms energy: -135.926596 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -528.279212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.279212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.046345 (E_RNA) where: Base-Base interactions energy: -388.470 where: short stacking energy: -139.066 Base-Backbone interact. energy: -1.192 local terms energy: -139.384503 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -507.916812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.916812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.083192 (E_RNA) where: Base-Base interactions energy: -383.431 where: short stacking energy: -132.425 Base-Backbone interact. energy: -1.830 local terms energy: -125.139760 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -493.290243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.290243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.193092 (E_RNA) where: Base-Base interactions energy: -374.640 where: short stacking energy: -133.100 Base-Backbone interact. energy: 0.383 local terms energy: -119.935581 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -599.674842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.674842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.871268 (E_RNA) where: Base-Base interactions energy: -445.521 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.123 local terms energy: -155.056223 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -608.121346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.121346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.498188 (E_RNA) where: Base-Base interactions energy: -443.410 where: short stacking energy: -172.458 Base-Backbone interact. energy: -0.006 local terms energy: -165.082714 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.118 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: 133 Temperature: 1.000000 Total energy: -595.339429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.339429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.708936 (E_RNA) where: Base-Base interactions energy: -433.846 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.002 local terms energy: -161.860758 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -586.435350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.435350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.741317 (E_RNA) where: Base-Base interactions energy: -432.869 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.001 local terms energy: -153.871861 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -49.318 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: 133 Temperature: 1.100000 Total energy: -547.366718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.366718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.957229 (E_RNA) where: Base-Base interactions energy: -402.150 where: short stacking energy: -143.407 Base-Backbone interact. energy: -1.447 local terms energy: -144.359437 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -545.062195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.062195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.544915 (E_RNA) where: Base-Base interactions energy: -407.971 where: short stacking energy: -148.228 Base-Backbone interact. energy: -1.033 local terms energy: -136.541159 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -525.174072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.174072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.729004 (E_RNA) where: Base-Base interactions energy: -387.854 where: short stacking energy: -142.737 Base-Backbone interact. energy: 0.059 local terms energy: -140.078643 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -520.022009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.022009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.491720 (E_RNA) where: Base-Base interactions energy: -395.256 where: short stacking energy: -143.027 Base-Backbone interact. energy: -0.990 local terms energy: -124.573420 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -512.392427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.392427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.043372 (E_RNA) where: Base-Base interactions energy: -402.265 where: short stacking energy: -148.614 Base-Backbone interact. energy: 1.736 local terms energy: -113.657253 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -463.999862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.999862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.682208 (E_RNA) where: Base-Base interactions energy: -358.915 where: short stacking energy: -127.355 Base-Backbone interact. energy: -0.518 local terms energy: -105.609910 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -616.205346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.205346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.264494 (E_RNA) where: Base-Base interactions energy: -445.816 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.012 local terms energy: -170.436484 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -52.212 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: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -597.195629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.195629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.395872 (E_RNA) where: Base-Base interactions energy: -438.167 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.002 local terms energy: -159.792098 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -601.371203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.371203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.471722 (E_RNA) where: Base-Base interactions energy: -434.985 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.001 local terms energy: -166.486195 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -600.163462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.163462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.530909 (E_RNA) where: Base-Base interactions energy: -438.737 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.001 local terms energy: -161.793033 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -559.342333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.342333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.931931 (E_RNA) where: Base-Base interactions energy: -420.165 where: short stacking energy: -153.036 Base-Backbone interact. energy: -0.828 local terms energy: -138.939214 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -540.358370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.358370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.716186 (E_RNA) where: Base-Base interactions energy: -401.877 where: short stacking energy: -142.827 Base-Backbone interact. energy: 1.689 local terms energy: -140.528252 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -505.047734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.047734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.631383 (E_RNA) where: Base-Base interactions energy: -374.696 where: short stacking energy: -140.691 Base-Backbone interact. energy: -0.211 local terms energy: -136.330811 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.606 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -513.456959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.456959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.005887 (E_RNA) where: Base-Base interactions energy: -390.879 where: short stacking energy: -148.091 Base-Backbone interact. energy: 2.522 local terms energy: -126.807117 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -500.987416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.987416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.061610 (E_RNA) where: Base-Base interactions energy: -371.864 where: short stacking energy: -138.615 Base-Backbone interact. energy: -0.443 local terms energy: -130.495842 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -516.013558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.013558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.893687 (E_RNA) where: Base-Base interactions energy: -381.531 where: short stacking energy: -134.300 Base-Backbone interact. energy: -0.096 local terms energy: -136.411770 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -616.196683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.196683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.668570 (E_RNA) where: Base-Base interactions energy: -447.379 where: short stacking energy: -175.762 Base-Backbone interact. energy: -0.001 local terms energy: -169.288445 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -50.549 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: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -595.919558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.919558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.069205 (E_RNA) where: Base-Base interactions energy: -444.521 where: short stacking energy: -167.384 Base-Backbone interact. energy: -0.001 local terms energy: -154.019670 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.473 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -601.809309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.809309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.943308 (E_RNA) where: Base-Base interactions energy: -435.994 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.044 local terms energy: -165.905662 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -52.718 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: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -591.926941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.926941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.064319 (E_RNA) where: Base-Base interactions energy: -442.523 where: short stacking energy: -170.894 Base-Backbone interact. energy: -0.001 local terms energy: -149.540981 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -49.777 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: 135 Temperature: 1.100000 Total energy: -535.280725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.280725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.453977 (E_RNA) where: Base-Base interactions energy: -394.325 where: short stacking energy: -143.046 Base-Backbone interact. energy: 1.450 local terms energy: -142.579398 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -41.108 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: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -538.791876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.791876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.131304 (E_RNA) where: Base-Base interactions energy: -405.256 where: short stacking energy: -141.228 Base-Backbone interact. energy: -0.266 local terms energy: -133.609561 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -36.977 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: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -525.574249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.574249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.091141 (E_RNA) where: Base-Base interactions energy: -373.210 where: short stacking energy: -131.315 Base-Backbone interact. energy: -1.214 local terms energy: -151.667642 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -523.025750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.025750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.457914 (E_RNA) where: Base-Base interactions energy: -386.354 where: short stacking energy: -139.410 Base-Backbone interact. energy: 1.223 local terms energy: -139.042976 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -484.959289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.959289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.021304 (E_RNA) where: Base-Base interactions energy: -372.261 where: short stacking energy: -125.839 Base-Backbone interact. energy: 0.761 local terms energy: -116.521543 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -482.758506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.758506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.737830 (E_RNA) where: Base-Base interactions energy: -367.543 where: short stacking energy: -138.889 Base-Backbone interact. energy: 0.098 local terms energy: -120.732301 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -601.819606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.819606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.871448 (E_RNA) where: Base-Base interactions energy: -445.537 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.000 local terms energy: -162.818319 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.484 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -609.512653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.512653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.752529 (E_RNA) where: Base-Base interactions energy: -445.419 where: short stacking energy: -175.074 Base-Backbone interact. energy: -0.004 local terms energy: -164.329848 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -586.351873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.351873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.607531 (E_RNA) where: Base-Base interactions energy: -424.188 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.216 local terms energy: -162.203813 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -597.709772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.709772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.029172 (E_RNA) where: Base-Base interactions energy: -435.699 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.128 local terms energy: -162.202719 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -549.582353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.582353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.983458 (E_RNA) where: Base-Base interactions energy: -407.944 where: short stacking energy: -149.979 Base-Backbone interact. energy: 0.808 local terms energy: -142.847457 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -539.060972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.060972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.507458 (E_RNA) where: Base-Base interactions energy: -406.061 where: short stacking energy: -146.369 Base-Backbone interact. energy: -0.533 local terms energy: -132.913016 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -518.855994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.855994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.620183 (E_RNA) where: Base-Base interactions energy: -395.102 where: short stacking energy: -144.496 Base-Backbone interact. energy: -1.461 local terms energy: -123.057305 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -522.015485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.015485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.258175 (E_RNA) where: Base-Base interactions energy: -396.868 where: short stacking energy: -141.620 Base-Backbone interact. energy: 1.598 local terms energy: -127.988035 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -516.624935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.624935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.340937 (E_RNA) where: Base-Base interactions energy: -394.366 where: short stacking energy: -146.994 Base-Backbone interact. energy: -0.067 local terms energy: -124.246739 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -442.625507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.625507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.403272 (E_RNA) where: Base-Base interactions energy: -332.243 where: short stacking energy: -118.957 Base-Backbone interact. energy: 0.370 local terms energy: -113.529879 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -605.518678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.518678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.709360 (E_RNA) where: Base-Base interactions energy: -440.856 where: short stacking energy: -170.610 Base-Backbone interact. energy: 0.298 local terms energy: -166.187261 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -598.450787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.450787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.845717 (E_RNA) where: Base-Base interactions energy: -442.247 where: short stacking energy: -167.724 Base-Backbone interact. energy: -0.001 local terms energy: -156.598163 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -601.738719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.738719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.988452 (E_RNA) where: Base-Base interactions energy: -438.716 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.002 local terms energy: -163.270610 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -50.395 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: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -559.758859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.758859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.093961 (E_RNA) where: Base-Base interactions energy: -422.876 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.892 local terms energy: -136.325618 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -41.272 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: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -586.657676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.657676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.990624 (E_RNA) where: Base-Base interactions energy: -432.630 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.004 local terms energy: -154.357589 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -532.804884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.804884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.082397 (E_RNA) where: Base-Base interactions energy: -392.264 where: short stacking energy: -145.124 Base-Backbone interact. energy: 0.624 local terms energy: -142.442376 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -520.307868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.307868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.133658 (E_RNA) where: Base-Base interactions energy: -392.047 where: short stacking energy: -136.687 Base-Backbone interact. energy: -0.574 local terms energy: -129.512137 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -528.229981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.229981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.780479 (E_RNA) where: Base-Base interactions energy: -383.809 where: short stacking energy: -133.836 Base-Backbone interact. energy: -0.740 local terms energy: -144.231005 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -505.834613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.834613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.003910 (E_RNA) where: Base-Base interactions energy: -369.651 where: short stacking energy: -143.794 Base-Backbone interact. energy: -1.284 local terms energy: -139.070856 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -444.276600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.276600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.262310 (E_RNA) where: Base-Base interactions energy: -318.532 where: short stacking energy: -118.922 Base-Backbone interact. energy: 1.945 local terms energy: -131.675352 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -609.859960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.859960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.043094 (E_RNA) where: Base-Base interactions energy: -447.043 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.001 local terms energy: -164.511221 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -601.376859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.376859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.777943 (E_RNA) where: Base-Base interactions energy: -437.110 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.000 local terms energy: -164.667895 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -590.452240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.452240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.903861 (E_RNA) where: Base-Base interactions energy: -431.713 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.043 local terms energy: -159.147323 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -573.056332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.056332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.402367 (E_RNA) where: Base-Base interactions energy: -431.283 where: short stacking energy: -159.860 Base-Backbone interact. energy: 0.868 local terms energy: -142.987244 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -590.270952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.270952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.682123 (E_RNA) where: Base-Base interactions energy: -431.777 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.122 local terms energy: -158.782704 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -538.839036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.839036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.143223 (E_RNA) where: Base-Base interactions energy: -399.787 where: short stacking energy: -143.199 Base-Backbone interact. energy: -1.019 local terms energy: -138.337151 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -537.221284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.221284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.731325 (E_RNA) where: Base-Base interactions energy: -406.206 where: short stacking energy: -148.497 Base-Backbone interact. energy: -0.784 local terms energy: -130.741011 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -40.417 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: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -521.093761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.093761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.687307 (E_RNA) where: Base-Base interactions energy: -390.802 where: short stacking energy: -141.744 Base-Backbone interact. energy: -1.531 local terms energy: -129.354489 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -41.661 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: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -443.238071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.238071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.740474 (E_RNA) where: Base-Base interactions energy: -325.038 where: short stacking energy: -114.068 Base-Backbone interact. energy: 3.998 local terms energy: -127.700791 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 5.502 (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: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -503.820718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.820718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.006971 (E_RNA) where: Base-Base interactions energy: -382.475 where: short stacking energy: -131.493 Base-Backbone interact. energy: -0.837 local terms energy: -122.964368 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -601.941333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.941333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.352537 (E_RNA) where: Base-Base interactions energy: -440.104 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.046 local terms energy: -166.401831 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -606.605611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.605611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.762607 (E_RNA) where: Base-Base interactions energy: -443.895 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.001 local terms energy: -162.866969 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -594.004874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.004874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.312333 (E_RNA) where: Base-Base interactions energy: -438.957 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.001 local terms energy: -155.354108 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -48.680 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: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -594.751220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.751220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.064901 (E_RNA) where: Base-Base interactions energy: -434.932 where: short stacking energy: -166.400 Base-Backbone interact. energy: -0.046 local terms energy: -160.086801 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -552.054320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.054320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.687917 (E_RNA) where: Base-Base interactions energy: -406.514 where: short stacking energy: -152.575 Base-Backbone interact. energy: -1.707 local terms energy: -144.466460 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -41.403 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: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -533.538687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.538687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.347363 (E_RNA) where: Base-Base interactions energy: -401.855 where: short stacking energy: -143.334 Base-Backbone interact. energy: -0.313 local terms energy: -132.178984 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -520.067389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.067389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.630278 (E_RNA) where: Base-Base interactions energy: -397.610 where: short stacking energy: -146.361 Base-Backbone interact. energy: 4.108 local terms energy: -127.128038 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -41.458 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: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -466.116979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.116979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.000060 (E_RNA) where: Base-Base interactions energy: -351.174 where: short stacking energy: -126.947 Base-Backbone interact. energy: 0.323 local terms energy: -120.149075 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -512.348211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.348211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.905423 (E_RNA) where: Base-Base interactions energy: -379.306 where: short stacking energy: -139.694 Base-Backbone interact. energy: 2.167 local terms energy: -137.223097 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -490.863689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.863689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.625112 (E_RNA) where: Base-Base interactions energy: -362.794 where: short stacking energy: -139.170 Base-Backbone interact. energy: 1.862 local terms energy: -136.794316 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -605.298164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.298164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.445394 (E_RNA) where: Base-Base interactions energy: -446.356 where: short stacking energy: -170.881 Base-Backbone interact. energy: -0.002 local terms energy: -159.087432 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -52.392 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: 140 Temperature: 0.950000 Total energy: -603.253091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.253091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.398502 (E_RNA) where: Base-Base interactions energy: -446.890 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.001 local terms energy: -157.917152 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -592.023580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.023580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.140278 (E_RNA) where: Base-Base interactions energy: -437.483 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.000 local terms energy: -154.656579 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -589.900682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.900682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.096973 (E_RNA) where: Base-Base interactions energy: -436.262 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.001 local terms energy: -153.833955 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -556.121602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.121602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.827394 (E_RNA) where: Base-Base interactions energy: -413.881 where: short stacking energy: -148.786 Base-Backbone interact. energy: 1.848 local terms energy: -144.794171 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -549.430641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.430641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.035683 (E_RNA) where: Base-Base interactions energy: -410.152 where: short stacking energy: -149.672 Base-Backbone interact. energy: -0.720 local terms energy: -139.163635 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -37.942 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: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -513.893083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.893083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.526341 (E_RNA) where: Base-Base interactions energy: -384.951 where: short stacking energy: -147.660 Base-Backbone interact. energy: 0.410 local terms energy: -135.046958 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -511.439803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.439803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.799098 (E_RNA) where: Base-Base interactions energy: -372.811 where: short stacking energy: -130.448 Base-Backbone interact. energy: -0.573 local terms energy: -140.414384 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -36.766 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: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -503.710164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.710164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.418000 (E_RNA) where: Base-Base interactions energy: -389.496 where: short stacking energy: -137.001 Base-Backbone interact. energy: -0.357 local terms energy: -114.622203 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -490.432085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.432085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.498586 (E_RNA) where: Base-Base interactions energy: -362.928 where: short stacking energy: -134.807 Base-Backbone interact. energy: 1.170 local terms energy: -134.756844 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -610.679557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.679557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.833533 (E_RNA) where: Base-Base interactions energy: -444.833 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.002 local terms energy: -165.997885 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -604.898884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.898884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.439025 (E_RNA) where: Base-Base interactions energy: -448.102 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.001 local terms energy: -157.336066 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -50.867 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: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -591.320103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.320103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.431820 (E_RNA) where: Base-Base interactions energy: -434.314 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.002 local terms energy: -157.115940 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -594.844420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.844420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.034787 (E_RNA) where: Base-Base interactions energy: -438.811 where: short stacking energy: -172.100 Base-Backbone interact. energy: -0.001 local terms energy: -156.223020 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -553.529320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.529320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.819337 (E_RNA) where: Base-Base interactions energy: -412.280 where: short stacking energy: -151.271 Base-Backbone interact. energy: 0.538 local terms energy: -142.077422 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -536.546774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.546774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.309434 (E_RNA) where: Base-Base interactions energy: -404.858 where: short stacking energy: -151.280 Base-Backbone interact. energy: 2.466 local terms energy: -136.738294 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -521.305545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.305545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.032328 (E_RNA) where: Base-Base interactions energy: -390.404 where: short stacking energy: -139.004 Base-Backbone interact. energy: -0.345 local terms energy: -131.283275 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -504.979318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.979318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.325590 (E_RNA) where: Base-Base interactions energy: -373.010 where: short stacking energy: -142.182 Base-Backbone interact. energy: 1.128 local terms energy: -134.443914 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -519.702264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.702264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.469179 (E_RNA) where: Base-Base interactions energy: -393.151 where: short stacking energy: -145.269 Base-Backbone interact. energy: -0.893 local terms energy: -129.187280 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.762 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -482.602014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.602014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.252868 (E_RNA) where: Base-Base interactions energy: -364.788 where: short stacking energy: -135.706 Base-Backbone interact. energy: 1.427 local terms energy: -121.892259 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -615.873683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.873683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.238719 (E_RNA) where: Base-Base interactions energy: -443.226 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.239 local terms energy: -172.773609 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -52.272 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: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -606.803845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.803845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.962836 (E_RNA) where: Base-Base interactions energy: -441.425 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.000 local terms energy: -165.537313 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -49.487 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: 142 Temperature: 1.000000 Total energy: -599.209902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.209902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.716575 (E_RNA) where: Base-Base interactions energy: -443.915 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.003 local terms energy: -155.798981 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -50.777 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: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -594.460070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.460070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.811615 (E_RNA) where: Base-Base interactions energy: -441.022 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.001 local terms energy: -153.788383 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -536.820281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.820281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.929520 (E_RNA) where: Base-Base interactions energy: -389.891 where: short stacking energy: -147.332 Base-Backbone interact. energy: 2.969 local terms energy: -151.583006 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -535.779819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.779819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.355763 (E_RNA) where: Base-Base interactions energy: -404.798 where: short stacking energy: -149.581 Base-Backbone interact. energy: 1.666 local terms energy: -133.223942 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -38.746 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: 142 Temperature: 1.200000 Total energy: -528.210042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.210042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.989276 (E_RNA) where: Base-Base interactions energy: -398.245 where: short stacking energy: -147.213 Base-Backbone interact. energy: -0.676 local terms energy: -131.067902 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -39.749 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: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -506.879687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.879687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.790140 (E_RNA) where: Base-Base interactions energy: -376.971 where: short stacking energy: -135.679 Base-Backbone interact. energy: -0.725 local terms energy: -130.093734 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -520.798658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.798658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.060708 (E_RNA) where: Base-Base interactions energy: -388.600 where: short stacking energy: -144.281 Base-Backbone interact. energy: -0.874 local terms energy: -132.586192 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -516.133119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.133119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.651148 (E_RNA) where: Base-Base interactions energy: -381.234 where: short stacking energy: -133.134 Base-Backbone interact. energy: 0.042 local terms energy: -135.669486 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -608.903887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.903887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.058038 (E_RNA) where: Base-Base interactions energy: -449.718 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.001 local terms energy: -159.704385 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -603.413584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.413584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.654697 (E_RNA) where: Base-Base interactions energy: -442.148 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.001 local terms energy: -161.505667 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -594.323783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.323783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.670183 (E_RNA) where: Base-Base interactions energy: -427.552 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.002 local terms energy: -167.116467 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -584.480005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.480005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.808866 (E_RNA) where: Base-Base interactions energy: -420.696 where: short stacking energy: -154.992 Base-Backbone interact. energy: -0.631 local terms energy: -163.481924 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -534.793968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.793968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.636655 (E_RNA) where: Base-Base interactions energy: -396.481 where: short stacking energy: -144.858 Base-Backbone interact. energy: 0.110 local terms energy: -139.559889 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -549.687346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.687346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.470156 (E_RNA) where: Base-Base interactions energy: -413.075 where: short stacking energy: -147.854 Base-Backbone interact. energy: -0.581 local terms energy: -136.813711 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -518.232230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.232230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.654874 (E_RNA) where: Base-Base interactions energy: -388.352 where: short stacking energy: -141.396 Base-Backbone interact. energy: -0.008 local terms energy: -131.294981 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -494.623836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.623836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.409145 (E_RNA) where: Base-Base interactions energy: -389.332 where: short stacking energy: -144.621 Base-Backbone interact. energy: 7.703 local terms energy: -113.780142 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -33.317 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: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -511.695345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.695345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.189945 (E_RNA) where: Base-Base interactions energy: -378.279 where: short stacking energy: -129.340 Base-Backbone interact. energy: -1.529 local terms energy: -132.382181 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -38.399 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: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -485.156214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.156214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.017941 (E_RNA) where: Base-Base interactions energy: -371.849 where: short stacking energy: -132.054 Base-Backbone interact. energy: 0.171 local terms energy: -116.564339 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -608.822206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.822206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.156362 (E_RNA) where: Base-Base interactions energy: -443.086 where: short stacking energy: -170.918 Base-Backbone interact. energy: 0.045 local terms energy: -166.115165 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -51.415 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: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -607.874868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.874868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.004239 (E_RNA) where: Base-Base interactions energy: -446.767 where: short stacking energy: -172.178 Base-Backbone interact. energy: -0.123 local terms energy: -161.403347 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -592.990923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.990923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.148145 (E_RNA) where: Base-Base interactions energy: -434.455 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.001 local terms energy: -158.692315 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -588.843389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.843389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.233762 (E_RNA) where: Base-Base interactions energy: -428.405 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.002 local terms energy: -160.827102 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -541.285299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.285299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.062421 (E_RNA) where: Base-Base interactions energy: -408.990 where: short stacking energy: -151.539 Base-Backbone interact. energy: 2.082 local terms energy: -135.154314 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -523.059707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.059707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.944560 (E_RNA) where: Base-Base interactions energy: -397.022 where: short stacking energy: -146.815 Base-Backbone interact. energy: -0.117 local terms energy: -127.805411 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -529.220838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.220838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.759973 (E_RNA) where: Base-Base interactions energy: -388.517 where: short stacking energy: -143.210 Base-Backbone interact. energy: -0.041 local terms energy: -142.201850 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -525.129317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.129317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.442982 (E_RNA) where: Base-Base interactions energy: -400.471 where: short stacking energy: -147.078 Base-Backbone interact. energy: -1.112 local terms energy: -125.021054 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -502.427101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.427101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.881350 (E_RNA) where: Base-Base interactions energy: -378.184 where: short stacking energy: -137.927 Base-Backbone interact. energy: 1.317 local terms energy: -127.014372 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -36.485 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: 144 Temperature: 1.350000 Total energy: -501.173748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.173748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.651563 (E_RNA) where: Base-Base interactions energy: -371.683 where: short stacking energy: -133.049 Base-Backbone interact. energy: 1.433 local terms energy: -131.401311 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -39.332 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: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -611.920809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.920809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.043185 (E_RNA) where: Base-Base interactions energy: -446.429 where: short stacking energy: -167.482 Base-Backbone interact. energy: -0.123 local terms energy: -165.491238 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -610.915211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.915211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.222885 (E_RNA) where: Base-Base interactions energy: -434.562 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.163 local terms energy: -176.519558 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -601.943648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.943648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.126944 (E_RNA) where: Base-Base interactions energy: -434.467 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.000 local terms energy: -167.659625 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -50.327 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: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -551.038315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.038315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.478787 (E_RNA) where: Base-Base interactions energy: -402.606 where: short stacking energy: -141.673 Base-Backbone interact. energy: 0.324 local terms energy: -149.196926 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -590.879241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.879241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.193103 (E_RNA) where: Base-Base interactions energy: -428.525 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.000 local terms energy: -162.668117 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -49.733 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: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -528.361084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.361084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.948698 (E_RNA) where: Base-Base interactions energy: -392.903 where: short stacking energy: -138.443 Base-Backbone interact. energy: 0.571 local terms energy: -136.616533 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -38.179 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: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -523.765786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.765786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.234542 (E_RNA) where: Base-Base interactions energy: -383.657 where: short stacking energy: -140.818 Base-Backbone interact. energy: -0.960 local terms energy: -143.617101 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -510.977145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.977145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.901391 (E_RNA) where: Base-Base interactions energy: -383.461 where: short stacking energy: -142.605 Base-Backbone interact. energy: 3.133 local terms energy: -131.573508 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -38.830 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: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -513.538199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.538199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.576313 (E_RNA) where: Base-Base interactions energy: -379.651 where: short stacking energy: -138.083 Base-Backbone interact. energy: -1.045 local terms energy: -133.880304 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -478.164341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.164341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.926017 (E_RNA) where: Base-Base interactions energy: -364.288 where: short stacking energy: -135.771 Base-Backbone interact. energy: -0.723 local terms energy: -120.914608 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 7.762 (S_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: -612.879918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.879918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.070101 (E_RNA) where: Base-Base interactions energy: -441.322 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.000 local terms energy: -172.041261 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -594.598234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.598234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.817944 (E_RNA) where: Base-Base interactions energy: -428.120 where: short stacking energy: -161.998 Base-Backbone interact. energy: -0.011 local terms energy: -166.696243 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -604.915666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.915666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.166715 (E_RNA) where: Base-Base interactions energy: -433.225 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.006 local terms energy: -171.935471 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -546.322874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.322874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.807336 (E_RNA) where: Base-Base interactions energy: -406.021 where: short stacking energy: -147.223 Base-Backbone interact. energy: -0.860 local terms energy: -139.926171 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -582.615115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.615115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.977303 (E_RNA) where: Base-Base interactions energy: -422.432 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.297 local terms energy: -160.248630 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -49.938 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: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -534.444719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.444719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.751260 (E_RNA) where: Base-Base interactions energy: -409.556 where: short stacking energy: -149.347 Base-Backbone interact. energy: 0.203 local terms energy: -125.398380 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -36.209 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: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -525.708768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.708768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.869381 (E_RNA) where: Base-Base interactions energy: -396.839 where: short stacking energy: -147.246 Base-Backbone interact. energy: -0.764 local terms energy: -129.266430 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -513.829618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.829618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.091227 (E_RNA) where: Base-Base interactions energy: -382.637 where: short stacking energy: -142.115 Base-Backbone interact. energy: -0.970 local terms energy: -136.484132 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -528.362622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.362622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.081018 (E_RNA) where: Base-Base interactions energy: -387.973 where: short stacking energy: -149.261 Base-Backbone interact. energy: -0.434 local terms energy: -141.377185 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -458.909711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.909711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.990969 (E_RNA) where: Base-Base interactions energy: -341.386 where: short stacking energy: -122.935 Base-Backbone interact. energy: 0.739 local terms energy: -119.343576 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -607.339422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.339422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.504100 (E_RNA) where: Base-Base interactions energy: -445.211 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.123 local terms energy: -162.169957 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -609.366304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.366304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.465567 (E_RNA) where: Base-Base interactions energy: -445.217 where: short stacking energy: -171.782 Base-Backbone interact. energy: -0.008 local terms energy: -164.240619 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -51.729 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: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -588.171366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.171366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.662071 (E_RNA) where: Base-Base interactions energy: -424.883 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.003 local terms energy: -163.776879 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -49.740 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: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -588.380096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.380096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.580378 (E_RNA) where: Base-Base interactions energy: -426.125 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.156 local terms energy: -162.299416 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -50.214 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: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -547.887834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.887834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.215253 (E_RNA) where: Base-Base interactions energy: -405.055 where: short stacking energy: -146.955 Base-Backbone interact. energy: -0.568 local terms energy: -142.592351 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -534.951307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.951307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.138872 (E_RNA) where: Base-Base interactions energy: -384.838 where: short stacking energy: -139.202 Base-Backbone interact. energy: 1.020 local terms energy: -152.321205 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 1.188 (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: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -530.195258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.195258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.296054 (E_RNA) where: Base-Base interactions energy: -409.309 where: short stacking energy: -155.159 Base-Backbone interact. energy: -1.404 local terms energy: -122.582743 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -517.313849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.313849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.744341 (E_RNA) where: Base-Base interactions energy: -387.245 where: short stacking energy: -144.551 Base-Backbone interact. energy: 0.016 local terms energy: -131.515904 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -524.325561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.325561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.999062 (E_RNA) where: Base-Base interactions energy: -386.185 where: short stacking energy: -138.976 Base-Backbone interact. energy: -0.078 local terms energy: -143.344735 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.609 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -487.963563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.963563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.464148 (E_RNA) where: Base-Base interactions energy: -360.822 where: short stacking energy: -130.130 Base-Backbone interact. energy: -0.724 local terms energy: -128.918246 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -606.031372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.031372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.294651 (E_RNA) where: Base-Base interactions energy: -432.846 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.002 local terms energy: -173.446567 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -609.822929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.822929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.231660 (E_RNA) where: Base-Base interactions energy: -438.977 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.122 local terms energy: -171.132941 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -593.337696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.337696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.882057 (E_RNA) where: Base-Base interactions energy: -425.548 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.282 local terms energy: -168.052362 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -590.396049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.396049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.632723 (E_RNA) where: Base-Base interactions energy: -430.736 where: short stacking energy: -162.387 Base-Backbone interact. energy: -0.000 local terms energy: -159.895975 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -50.113 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: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -561.444726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.444726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.722055 (E_RNA) where: Base-Base interactions energy: -417.366 where: short stacking energy: -151.719 Base-Backbone interact. energy: 0.360 local terms energy: -144.716058 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -42.302 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: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -544.570391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.570391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.851137 (E_RNA) where: Base-Base interactions energy: -410.004 where: short stacking energy: -146.092 Base-Backbone interact. energy: -0.363 local terms energy: -134.484336 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -40.925 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: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -525.206346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.206346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.717117 (E_RNA) where: Base-Base interactions energy: -389.529 where: short stacking energy: -140.607 Base-Backbone interact. energy: 0.102 local terms energy: -136.290575 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -504.848258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.848258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.906165 (E_RNA) where: Base-Base interactions energy: -373.119 where: short stacking energy: -137.460 Base-Backbone interact. energy: 0.851 local terms energy: -136.998431 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.360 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -505.128238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.128238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.479512 (E_RNA) where: Base-Base interactions energy: -372.762 where: short stacking energy: -136.235 Base-Backbone interact. energy: -0.865 local terms energy: -137.851942 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -499.089639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.089639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.451809 (E_RNA) where: Base-Base interactions energy: -368.379 where: short stacking energy: -138.858 Base-Backbone interact. energy: 0.509 local terms energy: -132.926650 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -606.937524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.937524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.424287 (E_RNA) where: Base-Base interactions energy: -444.679 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.002 local terms energy: -162.743653 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -612.372081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.372081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.560021 (E_RNA) where: Base-Base interactions energy: -442.845 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.000 local terms energy: -169.714605 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -587.257632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.257632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.635244 (E_RNA) where: Base-Base interactions energy: -434.234 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.044 local terms energy: -153.357541 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -49.051 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: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -587.317612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.317612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.365881 (E_RNA) where: Base-Base interactions energy: -434.163 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.019 local terms energy: -153.184684 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -550.502045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.502045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.895662 (E_RNA) where: Base-Base interactions energy: -403.372 where: short stacking energy: -144.734 Base-Backbone interact. energy: 3.259 local terms energy: -150.782994 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -539.866828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.866828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.260117 (E_RNA) where: Base-Base interactions energy: -405.892 where: short stacking energy: -141.359 Base-Backbone interact. energy: -0.683 local terms energy: -133.685416 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -535.898826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.898826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.518311 (E_RNA) where: Base-Base interactions energy: -400.264 where: short stacking energy: -147.321 Base-Backbone interact. energy: 0.675 local terms energy: -136.929476 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -38.942 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: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -504.305897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.305897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.226459 (E_RNA) where: Base-Base interactions energy: -380.351 where: short stacking energy: -136.400 Base-Backbone interact. energy: 0.279 local terms energy: -126.154065 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -504.025325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.025325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.270640 (E_RNA) where: Base-Base interactions energy: -376.939 where: short stacking energy: -138.827 Base-Backbone interact. energy: 0.298 local terms energy: -131.160594 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -502.169367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.169367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.851313 (E_RNA) where: Base-Base interactions energy: -373.471 where: short stacking energy: -130.636 Base-Backbone interact. energy: -0.718 local terms energy: -130.662143 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -605.216645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.216645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.250097 (E_RNA) where: Base-Base interactions energy: -449.483 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.001 local terms energy: -155.766102 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -49.208 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: 150 Temperature: 0.950000 Total energy: -599.977746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.977746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.302025 (E_RNA) where: Base-Base interactions energy: -443.201 where: short stacking energy: -170.277 Base-Backbone interact. energy: -0.041 local terms energy: -157.132477 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -598.608305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.608305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.755861 (E_RNA) where: Base-Base interactions energy: -441.701 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.001 local terms energy: -157.053545 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -48.771 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: 150 Temperature: 1.050000 Total energy: -602.910557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.910557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.981195 (E_RNA) where: Base-Base interactions energy: -439.615 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.290 local terms energy: -163.076927 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -546.534269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.534269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.853055 (E_RNA) where: Base-Base interactions energy: -401.442 where: short stacking energy: -143.065 Base-Backbone interact. energy: 0.716 local terms energy: -146.127869 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -528.585507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.585507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.731372 (E_RNA) where: Base-Base interactions energy: -390.219 where: short stacking energy: -137.562 Base-Backbone interact. energy: -0.136 local terms energy: -138.376477 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -498.628312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.628312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.733593 (E_RNA) where: Base-Base interactions energy: -379.760 where: short stacking energy: -139.322 Base-Backbone interact. energy: 1.046 local terms energy: -125.019682 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 5.105 (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: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -521.883383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.883383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.223620 (E_RNA) where: Base-Base interactions energy: -383.637 where: short stacking energy: -144.484 Base-Backbone interact. energy: -0.460 local terms energy: -139.126298 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -509.549394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.549394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.363916 (E_RNA) where: Base-Base interactions energy: -385.807 where: short stacking energy: -138.852 Base-Backbone interact. energy: 3.882 local terms energy: -128.439285 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -485.478774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.478774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.273877 (E_RNA) where: Base-Base interactions energy: -360.383 where: short stacking energy: -132.085 Base-Backbone interact. energy: 0.981 local terms energy: -127.871913 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -609.330070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.330070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.488015 (E_RNA) where: Base-Base interactions energy: -446.129 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.001 local terms energy: -163.358103 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -50.322 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: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -605.812152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.812152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.958513 (E_RNA) where: Base-Base interactions energy: -442.297 where: short stacking energy: -169.915 Base-Backbone interact. energy: -0.001 local terms energy: -163.660567 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -599.475874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.475874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.689526 (E_RNA) where: Base-Base interactions energy: -441.294 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.280 local terms energy: -158.115306 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -52.531 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: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -592.699600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.699600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.815164 (E_RNA) where: Base-Base interactions energy: -438.408 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.000 local terms energy: -154.406787 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -48.414 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: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -545.545014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.545014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.804755 (E_RNA) where: Base-Base interactions energy: -407.382 where: short stacking energy: -148.922 Base-Backbone interact. energy: -0.573 local terms energy: -138.850041 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -535.337795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.337795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.879394 (E_RNA) where: Base-Base interactions energy: -396.441 where: short stacking energy: -140.077 Base-Backbone interact. energy: -0.318 local terms energy: -139.120988 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -521.876780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.876780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.174592 (E_RNA) where: Base-Base interactions energy: -393.732 where: short stacking energy: -145.368 Base-Backbone interact. energy: 0.151 local terms energy: -130.594458 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -513.695110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.695110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.598979 (E_RNA) where: Base-Base interactions energy: -385.358 where: short stacking energy: -134.209 Base-Backbone interact. energy: -1.199 local terms energy: -130.042498 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -525.244208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.244208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.306254 (E_RNA) where: Base-Base interactions energy: -388.747 where: short stacking energy: -143.565 Base-Backbone interact. energy: 0.198 local terms energy: -137.757804 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -476.292151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.292151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.696560 (E_RNA) where: Base-Base interactions energy: -358.987 where: short stacking energy: -128.387 Base-Backbone interact. energy: 0.481 local terms energy: -119.190910 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -35.455 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: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -611.527533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.527533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.839202 (E_RNA) where: Base-Base interactions energy: -450.488 where: short stacking energy: -172.874 Base-Backbone interact. energy: -0.000 local terms energy: -161.351229 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -48.664 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: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -605.141587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.141587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.344342 (E_RNA) where: Base-Base interactions energy: -445.670 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.239 local terms energy: -159.435852 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -50.567 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: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -601.280592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.280592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.601078 (E_RNA) where: Base-Base interactions energy: -447.656 where: short stacking energy: -172.759 Base-Backbone interact. energy: -0.000 local terms energy: -153.944447 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -590.907014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.907014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.191739 (E_RNA) where: Base-Base interactions energy: -431.281 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.002 local terms energy: -159.908215 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -539.554169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.554169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.516089 (E_RNA) where: Base-Base interactions energy: -390.892 where: short stacking energy: -143.368 Base-Backbone interact. energy: -1.539 local terms energy: -148.085383 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -546.999046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.999046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.983085 (E_RNA) where: Base-Base interactions energy: -400.527 where: short stacking energy: -146.521 Base-Backbone interact. energy: -1.514 local terms energy: -145.941716 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -41.932 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: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -513.324244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.324244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.578611 (E_RNA) where: Base-Base interactions energy: -382.531 where: short stacking energy: -142.792 Base-Backbone interact. energy: -1.594 local terms energy: -130.453206 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -517.537787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.537787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.492320 (E_RNA) where: Base-Base interactions energy: -392.297 where: short stacking energy: -146.742 Base-Backbone interact. energy: 2.449 local terms energy: -130.643620 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -524.627451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.627451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.295343 (E_RNA) where: Base-Base interactions energy: -381.376 where: short stacking energy: -141.722 Base-Backbone interact. energy: 1.048 local terms energy: -144.967449 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -42.144 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: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -488.447513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.447513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.947937 (E_RNA) where: Base-Base interactions energy: -361.202 where: short stacking energy: -133.392 Base-Backbone interact. energy: -0.348 local terms energy: -129.397722 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -614.526519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.526519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.571653 (E_RNA) where: Base-Base interactions energy: -445.645 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.000 local terms energy: -169.280119 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -609.544449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.544449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.660199 (E_RNA) where: Base-Base interactions energy: -444.096 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.238 local terms energy: -165.325464 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -598.385981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.385981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.555723 (E_RNA) where: Base-Base interactions energy: -441.528 where: short stacking energy: -174.335 Base-Backbone interact. energy: -0.285 local terms energy: -156.743414 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -574.178039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.178039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.579504 (E_RNA) where: Base-Base interactions energy: -423.174 where: short stacking energy: -157.349 Base-Backbone interact. energy: -0.001 local terms energy: -151.404760 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -549.329631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.329631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.894467 (E_RNA) where: Base-Base interactions energy: -404.660 where: short stacking energy: -145.904 Base-Backbone interact. energy: -1.285 local terms energy: -143.950226 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -536.135566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.135566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.096884 (E_RNA) where: Base-Base interactions energy: -392.788 where: short stacking energy: -141.843 Base-Backbone interact. energy: 1.191 local terms energy: -145.500102 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -529.539836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.539836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.141353 (E_RNA) where: Base-Base interactions energy: -392.627 where: short stacking energy: -141.417 Base-Backbone interact. energy: -0.133 local terms energy: -137.381181 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -38.629 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: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -515.260495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.260495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.384117 (E_RNA) where: Base-Base interactions energy: -387.654 where: short stacking energy: -146.760 Base-Backbone interact. energy: 0.379 local terms energy: -129.109804 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -482.689767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.689767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.509494 (E_RNA) where: Base-Base interactions energy: -349.296 where: short stacking energy: -127.419 Base-Backbone interact. energy: -1.122 local terms energy: -134.091318 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -500.470607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.470607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.421123 (E_RNA) where: Base-Base interactions energy: -371.751 where: short stacking energy: -138.699 Base-Backbone interact. energy: -0.358 local terms energy: -129.311753 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -38.097 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: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -608.520164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.520164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.962617 (E_RNA) where: Base-Base interactions energy: -449.603 where: short stacking energy: -170.428 Base-Backbone interact. energy: -0.001 local terms energy: -159.359165 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -50.465 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: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -606.049451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.049451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.373085 (E_RNA) where: Base-Base interactions energy: -439.322 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.008 local terms energy: -167.043672 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.371 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: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -600.776224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.776224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.889968 (E_RNA) where: Base-Base interactions energy: -437.183 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.001 local terms energy: -163.706195 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -49.734 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: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -586.653299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.653299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.834878 (E_RNA) where: Base-Base interactions energy: -436.162 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.001 local terms energy: -150.671782 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -49.934 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: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -543.881272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.881272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.218928 (E_RNA) where: Base-Base interactions energy: -405.854 where: short stacking energy: -150.043 Base-Backbone interact. energy: -0.133 local terms energy: -138.231782 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -530.466155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.466155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.891208 (E_RNA) where: Base-Base interactions energy: -390.513 where: short stacking energy: -143.224 Base-Backbone interact. energy: 2.838 local terms energy: -143.216506 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -528.128271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.128271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.712581 (E_RNA) where: Base-Base interactions energy: -390.089 where: short stacking energy: -137.752 Base-Backbone interact. energy: -1.252 local terms energy: -137.371579 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -518.701958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.701958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.733742 (E_RNA) where: Base-Base interactions energy: -384.853 where: short stacking energy: -143.125 Base-Backbone interact. energy: 1.693 local terms energy: -136.573450 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -490.705253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.705253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.195951 (E_RNA) where: Base-Base interactions energy: -356.527 where: short stacking energy: -127.716 Base-Backbone interact. energy: 4.674 local terms energy: -141.430341 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -505.354666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.354666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.232296 (E_RNA) where: Base-Base interactions energy: -377.500 where: short stacking energy: -134.622 Base-Backbone interact. energy: -0.645 local terms energy: -131.086869 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 3.878 (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: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -607.051454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.051454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.606613 (E_RNA) where: Base-Base interactions energy: -441.443 where: short stacking energy: -164.682 Base-Backbone interact. energy: -0.001 local terms energy: -166.162131 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -50.631 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: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -602.225642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.225642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.351577 (E_RNA) where: Base-Base interactions energy: -445.455 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.041 local terms energy: -156.855673 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -597.564798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.564798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.690750 (E_RNA) where: Base-Base interactions energy: -443.081 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.239 local terms energy: -154.370835 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -50.387 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: 155 Temperature: 1.050000 Total energy: -599.171240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.171240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.386195 (E_RNA) where: Base-Base interactions energy: -438.062 where: short stacking energy: -171.317 Base-Backbone interact. energy: -0.162 local terms energy: -161.162822 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -541.969242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.969242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.757353 (E_RNA) where: Base-Base interactions energy: -408.160 where: short stacking energy: -154.594 Base-Backbone interact. energy: 0.532 local terms energy: -135.128664 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -39.226 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: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -525.714011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.714011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.957359 (E_RNA) where: Base-Base interactions energy: -394.643 where: short stacking energy: -140.615 Base-Backbone interact. energy: 0.598 local terms energy: -132.912137 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -536.317219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.317219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.382294 (E_RNA) where: Base-Base interactions energy: -396.875 where: short stacking energy: -142.523 Base-Backbone interact. energy: -2.274 local terms energy: -139.232891 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -511.924292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.924292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.859968 (E_RNA) where: Base-Base interactions energy: -375.066 where: short stacking energy: -136.631 Base-Backbone interact. energy: -1.307 local terms energy: -136.486980 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -502.771662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.771662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.769344 (E_RNA) where: Base-Base interactions energy: -374.647 where: short stacking energy: -134.082 Base-Backbone interact. energy: 1.481 local terms energy: -130.603400 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -481.785012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.785012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.707362 (E_RNA) where: Base-Base interactions energy: -366.472 where: short stacking energy: -130.232 Base-Backbone interact. energy: 2.004 local terms energy: -118.239582 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -36.662 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: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -603.838394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.838394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.901101 (E_RNA) where: Base-Base interactions energy: -444.422 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.002 local terms energy: -159.846336 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -603.105155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.105155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.166308 (E_RNA) where: Base-Base interactions energy: -446.453 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.001 local terms energy: -156.712234 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -592.463544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.463544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.653316 (E_RNA) where: Base-Base interactions energy: -426.348 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.001 local terms energy: -166.304697 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -50.350 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: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -587.560176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.560176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.307807 (E_RNA) where: Base-Base interactions energy: -433.713 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.001 local terms energy: -154.593016 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -543.234231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.234231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.190173 (E_RNA) where: Base-Base interactions energy: -400.110 where: short stacking energy: -148.523 Base-Backbone interact. energy: 1.151 local terms energy: -145.231053 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -40.542 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: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -548.235407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.235407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.370191 (E_RNA) where: Base-Base interactions energy: -403.175 where: short stacking energy: -147.312 Base-Backbone interact. energy: 0.376 local terms energy: -146.571357 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -41.046 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: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -522.550070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.550070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.278775 (E_RNA) where: Base-Base interactions energy: -382.951 where: short stacking energy: -145.557 Base-Backbone interact. energy: 0.103 local terms energy: -140.429922 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -520.886231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.886231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.797255 (E_RNA) where: Base-Base interactions energy: -380.618 where: short stacking energy: -136.307 Base-Backbone interact. energy: -0.715 local terms energy: -140.464458 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -507.269773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.269773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.598814 (E_RNA) where: Base-Base interactions energy: -368.532 where: short stacking energy: -138.217 Base-Backbone interact. energy: -0.026 local terms energy: -140.040840 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -495.568574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.568574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.046772 (E_RNA) where: Base-Base interactions energy: -371.322 where: short stacking energy: -129.468 Base-Backbone interact. energy: 0.135 local terms energy: -127.297455 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -606.438774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.438774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.779634 (E_RNA) where: Base-Base interactions energy: -438.506 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.172 local terms energy: -168.102298 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -49.106 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: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -602.221776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.221776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.531756 (E_RNA) where: Base-Base interactions energy: -432.042 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.002 local terms energy: -170.487876 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -590.201321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.201321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.467234 (E_RNA) where: Base-Base interactions energy: -434.599 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.044 local terms energy: -155.824576 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -48.596 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: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -591.042979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.042979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.101691 (E_RNA) where: Base-Base interactions energy: -436.585 where: short stacking energy: -162.557 Base-Backbone interact. energy: -0.001 local terms energy: -154.516455 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -524.901635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.901635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.445214 (E_RNA) where: Base-Base interactions energy: -382.613 where: short stacking energy: -139.937 Base-Backbone interact. energy: -0.552 local terms energy: -145.280097 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: 3.544 (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: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -540.274687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.274687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.002056 (E_RNA) where: Base-Base interactions energy: -398.497 where: short stacking energy: -145.874 Base-Backbone interact. energy: -0.479 local terms energy: -142.025999 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -530.053381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.053381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.116674 (E_RNA) where: Base-Base interactions energy: -394.328 where: short stacking energy: -139.239 Base-Backbone interact. energy: -0.797 local terms energy: -136.364124 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -523.697958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.697958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.229807 (E_RNA) where: Base-Base interactions energy: -392.570 where: short stacking energy: -147.981 Base-Backbone interact. energy: 1.920 local terms energy: -133.579356 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -481.372069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.372069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.370030 (E_RNA) where: Base-Base interactions energy: -355.621 where: short stacking energy: -130.917 Base-Backbone interact. energy: 1.352 local terms energy: -130.100798 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 2.998 (S_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: -480.267465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.267465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.535610 (E_RNA) where: Base-Base interactions energy: -361.005 where: short stacking energy: -131.351 Base-Backbone interact. energy: 0.011 local terms energy: -122.630738 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -612.261531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.261531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.455646 (E_RNA) where: Base-Base interactions energy: -447.554 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.003 local terms energy: -164.898318 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -602.885878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.885878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.022733 (E_RNA) where: Base-Base interactions energy: -436.786 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.001 local terms energy: -166.235793 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -49.313 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: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -598.563497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.563497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.710035 (E_RNA) where: Base-Base interactions energy: -442.491 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.280 local terms energy: -155.939983 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -591.022127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.022127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.275385 (E_RNA) where: Base-Base interactions energy: -443.510 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.001 local terms energy: -147.764574 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -49.563 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: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -550.090126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.090126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.295593 (E_RNA) where: Base-Base interactions energy: -403.724 where: short stacking energy: -144.038 Base-Backbone interact. energy: -0.696 local terms energy: -147.027621 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -509.996893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.996893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.450485 (E_RNA) where: Base-Base interactions energy: -365.516 where: short stacking energy: -136.192 Base-Backbone interact. energy: -0.238 local terms energy: -146.696891 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -544.930078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.930078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.557370 (E_RNA) where: Base-Base interactions energy: -406.245 where: short stacking energy: -158.863 Base-Backbone interact. energy: 0.602 local terms energy: -139.914886 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -515.904239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.904239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.180614 (E_RNA) where: Base-Base interactions energy: -390.402 where: short stacking energy: -141.337 Base-Backbone interact. energy: 1.328 local terms energy: -128.108852 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -479.891268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.891268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.343231 (E_RNA) where: Base-Base interactions energy: -365.582 where: short stacking energy: -125.059 Base-Backbone interact. energy: -1.349 local terms energy: -116.412701 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 3.452 (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: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -487.234961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.234961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.367587 (E_RNA) where: Base-Base interactions energy: -363.883 where: short stacking energy: -130.292 Base-Backbone interact. energy: 0.587 local terms energy: -125.071579 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -36.598 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: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -608.296358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.296358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.723008 (E_RNA) where: Base-Base interactions energy: -445.603 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.167 local terms energy: -162.952918 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -50.474 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: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -608.737450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.737450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.035946 (E_RNA) where: Base-Base interactions energy: -442.334 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.001 local terms energy: -166.700389 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -592.515119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.515119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.644692 (E_RNA) where: Base-Base interactions energy: -438.142 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.001 local terms energy: -154.502480 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -590.254132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.254132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.721260 (E_RNA) where: Base-Base interactions energy: -436.622 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.001 local terms energy: -154.098302 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -549.540223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.540223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.466003 (E_RNA) where: Base-Base interactions energy: -402.438 where: short stacking energy: -141.909 Base-Backbone interact. energy: 3.247 local terms energy: -151.292305 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -552.482643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.482643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.759196 (E_RNA) where: Base-Base interactions energy: -417.777 where: short stacking energy: -154.866 Base-Backbone interact. energy: 3.276 local terms energy: -138.258165 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -501.907111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.907111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.984811 (E_RNA) where: Base-Base interactions energy: -379.490 where: short stacking energy: -144.999 Base-Backbone interact. energy: 0.059 local terms energy: -127.553425 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 5.078 (S_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: -505.083646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.083646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.630662 (E_RNA) where: Base-Base interactions energy: -380.959 where: short stacking energy: -137.843 Base-Backbone interact. energy: 2.012 local terms energy: -128.683609 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 2.547 (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: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -496.031925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.031925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.425923 (E_RNA) where: Base-Base interactions energy: -370.069 where: short stacking energy: -140.690 Base-Backbone interact. energy: 1.366 local terms energy: -129.723112 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 2.394 (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: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -479.891564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.891564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.652234 (E_RNA) where: Base-Base interactions energy: -344.419 where: short stacking energy: -119.701 Base-Backbone interact. energy: -0.165 local terms energy: -137.068105 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -609.728692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.728692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.141218 (E_RNA) where: Base-Base interactions energy: -449.774 where: short stacking energy: -169.977 Base-Backbone interact. energy: -0.000 local terms energy: -160.367167 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -606.858646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.858646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.187844 (E_RNA) where: Base-Base interactions energy: -438.690 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.001 local terms energy: -168.497198 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -599.198986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.198986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.459637 (E_RNA) where: Base-Base interactions energy: -446.822 where: short stacking energy: -169.609 Base-Backbone interact. energy: -0.001 local terms energy: -152.636868 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -598.530936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.530936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.908951 (E_RNA) where: Base-Base interactions energy: -428.452 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.211 local terms energy: -170.245331 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -542.815927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.815927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.126567 (E_RNA) where: Base-Base interactions energy: -403.825 where: short stacking energy: -142.713 Base-Backbone interact. energy: 4.692 local terms energy: -144.350680 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -541.121195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.121195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.763472 (E_RNA) where: Base-Base interactions energy: -396.809 where: short stacking energy: -141.880 Base-Backbone interact. energy: -1.970 local terms energy: -144.984674 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -517.523560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.523560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.136278 (E_RNA) where: Base-Base interactions energy: -378.717 where: short stacking energy: -130.139 Base-Backbone interact. energy: -2.315 local terms energy: -137.104270 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -515.386024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.386024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.031889 (E_RNA) where: Base-Base interactions energy: -386.079 where: short stacking energy: -146.672 Base-Backbone interact. energy: 0.513 local terms energy: -130.466050 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -38.663 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: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -482.397541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.397541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.162124 (E_RNA) where: Base-Base interactions energy: -365.696 where: short stacking energy: -136.741 Base-Backbone interact. energy: 4.114 local terms energy: -123.579791 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -503.127421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.127421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.525788 (E_RNA) where: Base-Base interactions energy: -389.763 where: short stacking energy: -144.894 Base-Backbone interact. energy: 6.099 local terms energy: -119.861531 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -38.256 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: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -615.672420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.672420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.749531 (E_RNA) where: Base-Base interactions energy: -448.003 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.042 local terms energy: -167.703728 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -50.598 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: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -597.527992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.527992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.820466 (E_RNA) where: Base-Base interactions energy: -445.776 where: short stacking energy: -172.997 Base-Backbone interact. energy: -0.211 local terms energy: -151.833205 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -601.667808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.667808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.108515 (E_RNA) where: Base-Base interactions energy: -438.044 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.027 local terms energy: -164.037191 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -51.624 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: 161 Temperature: 1.050000 Total energy: -591.538004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.538004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.699398 (E_RNA) where: Base-Base interactions energy: -431.342 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.001 local terms energy: -160.356614 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -49.606 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: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -545.514159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.514159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.117166 (E_RNA) where: Base-Base interactions energy: -397.820 where: short stacking energy: -148.872 Base-Backbone interact. energy: -3.224 local terms energy: -150.455628 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -541.156912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.156912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.585346 (E_RNA) where: Base-Base interactions energy: -396.349 where: short stacking energy: -149.169 Base-Backbone interact. energy: 1.579 local terms energy: -148.815734 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -517.478558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.478558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.418105 (E_RNA) where: Base-Base interactions energy: -383.345 where: short stacking energy: -144.854 Base-Backbone interact. energy: 1.337 local terms energy: -136.409127 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -39.870 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: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -512.457128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.457128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.846980 (E_RNA) where: Base-Base interactions energy: -376.944 where: short stacking energy: -136.418 Base-Backbone interact. energy: -0.111 local terms energy: -137.792381 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 2.390 (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: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -501.913314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.913314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.514311 (E_RNA) where: Base-Base interactions energy: -374.045 where: short stacking energy: -140.830 Base-Backbone interact. energy: -0.333 local terms energy: -130.667714 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -509.109416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.109416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.536755 (E_RNA) where: Base-Base interactions energy: -382.894 where: short stacking energy: -137.470 Base-Backbone interact. energy: 0.214 local terms energy: -127.857014 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 1.427 (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: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -608.182069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.182069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.379762 (E_RNA) where: Base-Base interactions energy: -448.036 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.001 local terms energy: -160.342470 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -50.050 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: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -604.029498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.029498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.258423 (E_RNA) where: Base-Base interactions energy: -443.075 where: short stacking energy: -170.262 Base-Backbone interact. energy: -0.415 local terms energy: -160.768286 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -48.812 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: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -596.685910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.685910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.910918 (E_RNA) where: Base-Base interactions energy: -444.318 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.000 local terms energy: -152.592000 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -52.738 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: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -600.442493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.442493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.003205 (E_RNA) where: Base-Base interactions energy: -441.333 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.007 local terms energy: -159.664099 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -540.033244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.033244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.958276 (E_RNA) where: Base-Base interactions energy: -406.239 where: short stacking energy: -145.472 Base-Backbone interact. energy: -0.524 local terms energy: -134.195551 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -556.244262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.244262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.566659 (E_RNA) where: Base-Base interactions energy: -411.813 where: short stacking energy: -148.093 Base-Backbone interact. energy: 1.011 local terms energy: -145.764721 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -524.372233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.372233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.296735 (E_RNA) where: Base-Base interactions energy: -393.782 where: short stacking energy: -144.198 Base-Backbone interact. energy: -1.155 local terms energy: -130.359577 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -494.539987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.539987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.805309 (E_RNA) where: Base-Base interactions energy: -371.167 where: short stacking energy: -140.448 Base-Backbone interact. energy: -0.569 local terms energy: -126.069151 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -521.003586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.003586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.351846 (E_RNA) where: Base-Base interactions energy: -386.114 where: short stacking energy: -140.842 Base-Backbone interact. energy: -1.129 local terms energy: -134.108887 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -37.169 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: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -483.996206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.996206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.839837 (E_RNA) where: Base-Base interactions energy: -364.292 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.410 local terms energy: -127.141008 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -611.290811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.290811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.406037 (E_RNA) where: Base-Base interactions energy: -449.434 where: short stacking energy: -171.649 Base-Backbone interact. energy: -0.454 local terms energy: -161.517874 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -602.354270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.354270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.741513 (E_RNA) where: Base-Base interactions energy: -440.033 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.490 local terms energy: -162.218722 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -595.078222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.078222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.245170 (E_RNA) where: Base-Base interactions energy: -433.606 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.006 local terms energy: -161.633516 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -49.243 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: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -585.682282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.682282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.907043 (E_RNA) where: Base-Base interactions energy: -429.115 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.013 local terms energy: -156.778893 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -529.621843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.621843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.138631 (E_RNA) where: Base-Base interactions energy: -394.105 where: short stacking energy: -148.251 Base-Backbone interact. energy: 0.114 local terms energy: -141.147578 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -545.857896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.857896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.551234 (E_RNA) where: Base-Base interactions energy: -398.155 where: short stacking energy: -151.483 Base-Backbone interact. energy: -0.133 local terms energy: -148.263693 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -528.064945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.064945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.934272 (E_RNA) where: Base-Base interactions energy: -389.674 where: short stacking energy: -145.594 Base-Backbone interact. energy: -2.609 local terms energy: -136.651413 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -499.332770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.332770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.816500 (E_RNA) where: Base-Base interactions energy: -375.133 where: short stacking energy: -134.274 Base-Backbone interact. energy: 0.918 local terms energy: -125.601957 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -496.369847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.369847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.330090 (E_RNA) where: Base-Base interactions energy: -360.564 where: short stacking energy: -134.541 Base-Backbone interact. energy: -0.142 local terms energy: -136.623220 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -37.012 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: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -483.104615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.104615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.396739 (E_RNA) where: Base-Base interactions energy: -368.142 where: short stacking energy: -130.637 Base-Backbone interact. energy: 0.405 local terms energy: -119.660075 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -601.088755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.088755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.231510 (E_RNA) where: Base-Base interactions energy: -443.022 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.001 local terms energy: -158.414415 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -604.336562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.336562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.429613 (E_RNA) where: Base-Base interactions energy: -440.374 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.150 local terms energy: -163.905705 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -49.819 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: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -597.540308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.540308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.936445 (E_RNA) where: Base-Base interactions energy: -437.689 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.013 local terms energy: -160.234932 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -574.165127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.165127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.456659 (E_RNA) where: Base-Base interactions energy: -425.873 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.020 local terms energy: -148.563272 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -566.133911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.133911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.715401 (E_RNA) where: Base-Base interactions energy: -416.694 where: short stacking energy: -154.277 Base-Backbone interact. energy: 0.087 local terms energy: -150.108239 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -533.721092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.721092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.161045 (E_RNA) where: Base-Base interactions energy: -406.939 where: short stacking energy: -143.806 Base-Backbone interact. energy: -1.802 local terms energy: -129.420212 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -526.611158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.611158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.226812 (E_RNA) where: Base-Base interactions energy: -395.144 where: short stacking energy: -146.336 Base-Backbone interact. energy: 0.869 local terms energy: -132.951438 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -485.285750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.285750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.927585 (E_RNA) where: Base-Base interactions energy: -362.225 where: short stacking energy: -133.475 Base-Backbone interact. energy: 0.822 local terms energy: -126.524711 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -503.754738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.754738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.880130 (E_RNA) where: Base-Base interactions energy: -370.284 where: short stacking energy: -136.038 Base-Backbone interact. energy: 1.045 local terms energy: -137.704400 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -498.305430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.305430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.435886 (E_RNA) where: Base-Base interactions energy: -372.892 where: short stacking energy: -140.701 Base-Backbone interact. energy: 1.366 local terms energy: -128.909519 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -607.520588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.520588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.797348 (E_RNA) where: Base-Base interactions energy: -447.782 where: short stacking energy: -170.155 Base-Backbone interact. energy: -0.000 local terms energy: -160.014877 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -597.661534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.661534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.752986 (E_RNA) where: Base-Base interactions energy: -440.411 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.001 local terms energy: -157.340354 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -50.186 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: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -600.771594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.771594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.011147 (E_RNA) where: Base-Base interactions energy: -442.526 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.000 local terms energy: -158.485251 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.185 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: 165 Temperature: 1.050000 Total energy: -587.332467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.332467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.620874 (E_RNA) where: Base-Base interactions energy: -437.120 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.244 local terms energy: -150.380967 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -550.987108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.987108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.199808 (E_RNA) where: Base-Base interactions energy: -415.793 where: short stacking energy: -153.388 Base-Backbone interact. energy: 0.749 local terms energy: -136.156329 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -39.419 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: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -537.943585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.943585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.638610 (E_RNA) where: Base-Base interactions energy: -400.473 where: short stacking energy: -141.795 Base-Backbone interact. energy: -0.679 local terms energy: -137.486346 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -533.782088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.782088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.384366 (E_RNA) where: Base-Base interactions energy: -406.139 where: short stacking energy: -141.338 Base-Backbone interact. energy: -2.083 local terms energy: -126.162764 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -36.930 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: 165 Temperature: 1.250000 Total energy: -483.878069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.878069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.868349 (E_RNA) where: Base-Base interactions energy: -362.373 where: short stacking energy: -132.994 Base-Backbone interact. energy: -0.597 local terms energy: -124.927337 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -488.218213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.218213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.132883 (E_RNA) where: Base-Base interactions energy: -364.518 where: short stacking energy: -135.394 Base-Backbone interact. energy: -0.173 local terms energy: -124.787299 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -501.416229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.416229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.841847 (E_RNA) where: Base-Base interactions energy: -375.682 where: short stacking energy: -139.298 Base-Backbone interact. energy: 2.155 local terms energy: -129.315272 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -613.079789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.079789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.178537 (E_RNA) where: Base-Base interactions energy: -444.476 where: short stacking energy: -165.707 Base-Backbone interact. energy: -0.000 local terms energy: -168.701973 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -49.583 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: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -606.844697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.844697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.174950 (E_RNA) where: Base-Base interactions energy: -439.930 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.000 local terms energy: -167.244771 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -609.905636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.905636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.186116 (E_RNA) where: Base-Base interactions energy: -443.783 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.211 local terms energy: -166.192059 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -51.810 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: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -583.497741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.497741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.028467 (E_RNA) where: Base-Base interactions energy: -432.473 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.003 local terms energy: -151.912820 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -537.812402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.812402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.546829 (E_RNA) where: Base-Base interactions energy: -397.865 where: short stacking energy: -148.035 Base-Backbone interact. energy: -0.906 local terms energy: -139.775765 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -40.597 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: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -550.284101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.284101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.900709 (E_RNA) where: Base-Base interactions energy: -395.601 where: short stacking energy: -136.496 Base-Backbone interact. energy: 2.830 local terms energy: -158.129674 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -519.379108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.379108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.719886 (E_RNA) where: Base-Base interactions energy: -385.143 where: short stacking energy: -136.905 Base-Backbone interact. energy: -0.727 local terms energy: -133.849629 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -533.514396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.514396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.709356 (E_RNA) where: Base-Base interactions energy: -396.964 where: short stacking energy: -142.291 Base-Backbone interact. energy: 4.931 local terms energy: -142.676209 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 1.195 (S_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: 166 Temperature: 1.300000 Total energy: -522.079261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.079261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.449198 (E_RNA) where: Base-Base interactions energy: -382.547 where: short stacking energy: -138.066 Base-Backbone interact. energy: 0.817 local terms energy: -140.719304 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -39.352 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: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -486.157616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.157616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.207623 (E_RNA) where: Base-Base interactions energy: -360.567 where: short stacking energy: -137.497 Base-Backbone interact. energy: -0.406 local terms energy: -128.234951 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -617.335608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.335608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.463008 (E_RNA) where: Base-Base interactions energy: -450.323 where: short stacking energy: -171.083 Base-Backbone interact. energy: -0.041 local terms energy: -167.098622 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -605.013441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.013441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.464362 (E_RNA) where: Base-Base interactions energy: -434.375 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.000 local terms energy: -171.088769 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -52.795 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: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -592.513354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.513354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.860383 (E_RNA) where: Base-Base interactions energy: -436.113 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.122 local terms energy: -156.625628 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -589.500649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.500649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.812113 (E_RNA) where: Base-Base interactions energy: -436.109 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.002 local terms energy: -153.701798 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -48.305 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: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -526.738914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.738914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.072825 (E_RNA) where: Base-Base interactions energy: -385.386 where: short stacking energy: -137.710 Base-Backbone interact. energy: 0.894 local terms energy: -143.580501 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -542.010331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.010331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.170059 (E_RNA) where: Base-Base interactions energy: -400.264 where: short stacking energy: -145.398 Base-Backbone interact. energy: -0.510 local terms energy: -142.395824 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -40.483 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: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -527.931339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.931339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.287091 (E_RNA) where: Base-Base interactions energy: -397.455 where: short stacking energy: -146.706 Base-Backbone interact. energy: -1.404 local terms energy: -130.091861 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -535.795413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.795413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.092883 (E_RNA) where: Base-Base interactions energy: -417.752 where: short stacking energy: -150.466 Base-Backbone interact. energy: 4.371 local terms energy: -122.712172 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -521.942931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.942931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.944745 (E_RNA) where: Base-Base interactions energy: -384.791 where: short stacking energy: -138.671 Base-Backbone interact. energy: 1.312 local terms energy: -139.465722 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -453.527909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.527909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.711218 (E_RNA) where: Base-Base interactions energy: -355.301 where: short stacking energy: -128.823 Base-Backbone interact. energy: 0.183 local terms energy: -99.592613 where: bonds (distance) C4'-P energy: -10.318 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -610.734933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.734933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.044002 (E_RNA) where: Base-Base interactions energy: -439.824 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.000 local terms energy: -171.219996 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -48.490 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: 168 Temperature: 0.950000 Total energy: -600.262775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.262775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.363236 (E_RNA) where: Base-Base interactions energy: -437.609 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.000 local terms energy: -162.753707 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -49.886 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: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -599.986304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.986304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.234843 (E_RNA) where: Base-Base interactions energy: -438.976 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.002 local terms energy: -161.257371 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -50.641 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: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -583.386083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.386083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.527790 (E_RNA) where: Base-Base interactions energy: -431.004 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.061 local terms energy: -152.462376 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -538.784085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.784085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.428266 (E_RNA) where: Base-Base interactions energy: -408.694 where: short stacking energy: -150.547 Base-Backbone interact. energy: -0.130 local terms energy: -130.604766 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -523.586311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.586311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.116017 (E_RNA) where: Base-Base interactions energy: -395.909 where: short stacking energy: -143.672 Base-Backbone interact. energy: 0.967 local terms energy: -129.173544 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -37.258 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: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -538.470990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.470990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.709315 (E_RNA) where: Base-Base interactions energy: -407.884 where: short stacking energy: -150.678 Base-Backbone interact. energy: 1.325 local terms energy: -132.150048 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -39.097 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: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -506.774818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.774818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.631011 (E_RNA) where: Base-Base interactions energy: -378.261 where: short stacking energy: -137.987 Base-Backbone interact. energy: -0.489 local terms energy: -130.019246 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -502.536346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.536346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.800907 (E_RNA) where: Base-Base interactions energy: -387.008 where: short stacking energy: -135.353 Base-Backbone interact. energy: 0.931 local terms energy: -117.723483 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -462.674508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.674508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.137757 (E_RNA) where: Base-Base interactions energy: -344.736 where: short stacking energy: -116.627 Base-Backbone interact. energy: -0.154 local terms energy: -120.247271 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -33.888 Dist. restrs. and SS energy: 2.463 (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: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -618.863176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.863176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.067024 (E_RNA) where: Base-Base interactions energy: -448.604 where: short stacking energy: -172.215 Base-Backbone interact. energy: -0.001 local terms energy: -170.462354 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -601.815194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.815194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.967229 (E_RNA) where: Base-Base interactions energy: -433.733 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.001 local terms energy: -168.233698 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -601.625097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.625097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.089912 (E_RNA) where: Base-Base interactions energy: -438.952 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.044 local terms energy: -163.094101 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -51.871 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: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -592.430385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.430385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.525483 (E_RNA) where: Base-Base interactions energy: -442.108 where: short stacking energy: -172.132 Base-Backbone interact. energy: -0.280 local terms energy: -150.363068 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -558.166212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.166212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.619484 (E_RNA) where: Base-Base interactions energy: -416.589 where: short stacking energy: -153.549 Base-Backbone interact. energy: -0.261 local terms energy: -141.769792 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -541.968276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.968276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.549947 (E_RNA) where: Base-Base interactions energy: -398.574 where: short stacking energy: -147.313 Base-Backbone interact. energy: -1.922 local terms energy: -142.054639 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -538.632785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.632785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.223385 (E_RNA) where: Base-Base interactions energy: -398.033 where: short stacking energy: -144.667 Base-Backbone interact. energy: -0.736 local terms energy: -140.454766 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -504.603510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.603510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.246060 (E_RNA) where: Base-Base interactions energy: -379.793 where: short stacking energy: -138.447 Base-Backbone interact. energy: 3.265 local terms energy: -129.790982 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 1.643 (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: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -519.785914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.785914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.303702 (E_RNA) where: Base-Base interactions energy: -395.000 where: short stacking energy: -143.790 Base-Backbone interact. energy: 0.821 local terms energy: -126.124676 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -38.990 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: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -446.002964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.002964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.109248 (E_RNA) where: Base-Base interactions energy: -325.920 where: short stacking energy: -119.969 Base-Backbone interact. energy: 1.684 local terms energy: -126.873394 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 5.106 (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: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -607.595009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.595009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.839231 (E_RNA) where: Base-Base interactions energy: -436.209 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.005 local terms energy: -171.625227 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -602.445095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.445095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.649964 (E_RNA) where: Base-Base interactions energy: -441.609 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.002 local terms energy: -161.039867 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -51.581 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: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -604.450486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.450486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.774996 (E_RNA) where: Base-Base interactions energy: -439.140 where: short stacking energy: -169.892 Base-Backbone interact. energy: -0.132 local terms energy: -165.503784 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -52.288 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: 170 Temperature: 1.050000 Total energy: -592.859058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.859058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.188674 (E_RNA) where: Base-Base interactions energy: -437.837 where: short stacking energy: -170.986 Base-Backbone interact. energy: -0.001 local terms energy: -155.351037 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -51.183 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: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -542.297600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.297600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.753447 (E_RNA) where: Base-Base interactions energy: -411.381 where: short stacking energy: -148.483 Base-Backbone interact. energy: -0.573 local terms energy: -130.799272 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -550.136363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.136363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.740463 (E_RNA) where: Base-Base interactions energy: -406.029 where: short stacking energy: -156.167 Base-Backbone interact. energy: -0.765 local terms energy: -143.946596 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -513.107133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.107133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.270820 (E_RNA) where: Base-Base interactions energy: -392.175 where: short stacking energy: -134.983 Base-Backbone interact. energy: 0.753 local terms energy: -125.295810 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -541.421532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.421532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.945916 (E_RNA) where: Base-Base interactions energy: -398.331 where: short stacking energy: -141.949 Base-Backbone interact. energy: -0.946 local terms energy: -142.669154 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -520.753889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.753889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.235313 (E_RNA) where: Base-Base interactions energy: -389.012 where: short stacking energy: -135.005 Base-Backbone interact. energy: 0.729 local terms energy: -132.951897 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -39.422 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: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -472.604185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.604185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.193630 (E_RNA) where: Base-Base interactions energy: -352.888 where: short stacking energy: -123.725 Base-Backbone interact. energy: -0.282 local terms energy: -122.023692 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 2.589 (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: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -613.322288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.322288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.335566 (E_RNA) where: Base-Base interactions energy: -448.251 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.360 local terms energy: -165.213904 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -601.793451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.793451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.000044 (E_RNA) where: Base-Base interactions energy: -437.043 where: short stacking energy: -163.903 Base-Backbone interact. energy: -0.043 local terms energy: -164.913724 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -50.042 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: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -591.375389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.375389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.611162 (E_RNA) where: Base-Base interactions energy: -431.309 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.001 local terms energy: -160.301627 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -594.604313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.604313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.739369 (E_RNA) where: Base-Base interactions energy: -434.954 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.001 local terms energy: -160.374284 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -543.141374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.141374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.687046 (E_RNA) where: Base-Base interactions energy: -406.455 where: short stacking energy: -148.833 Base-Backbone interact. energy: -0.264 local terms energy: -136.968461 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -542.487952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.487952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.009934 (E_RNA) where: Base-Base interactions energy: -396.645 where: short stacking energy: -141.606 Base-Backbone interact. energy: 0.052 local terms energy: -146.417011 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -40.910 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: 171 Temperature: 1.200000 Total energy: -508.649595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.649595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.047662 (E_RNA) where: Base-Base interactions energy: -385.439 where: short stacking energy: -140.605 Base-Backbone interact. energy: 0.832 local terms energy: -125.440205 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -522.802336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.802336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.647550 (E_RNA) where: Base-Base interactions energy: -391.360 where: short stacking energy: -145.289 Base-Backbone interact. energy: -0.249 local terms energy: -132.038420 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -505.623517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.623517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.851940 (E_RNA) where: Base-Base interactions energy: -373.818 where: short stacking energy: -129.851 Base-Backbone interact. energy: 2.056 local terms energy: -135.089763 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -471.153974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.153974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.478771 (E_RNA) where: Base-Base interactions energy: -345.523 where: short stacking energy: -124.502 Base-Backbone interact. energy: -0.192 local terms energy: -126.763603 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -612.887276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.887276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.324037 (E_RNA) where: Base-Base interactions energy: -442.562 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.000 local terms energy: -170.761987 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -50.301 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: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -601.544468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.544468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.836852 (E_RNA) where: Base-Base interactions energy: -439.720 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.330 local terms energy: -161.786438 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -51.092 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: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -593.230432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.230432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.279492 (E_RNA) where: Base-Base interactions energy: -434.918 where: short stacking energy: -161.296 Base-Backbone interact. energy: -0.364 local terms energy: -157.997922 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -49.735 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: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -591.914342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.914342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.273899 (E_RNA) where: Base-Base interactions energy: -432.907 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.016 local terms energy: -159.351203 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -540.137204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.137204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.606803 (E_RNA) where: Base-Base interactions energy: -396.098 where: short stacking energy: -145.102 Base-Backbone interact. energy: -1.133 local terms energy: -143.376096 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -38.513 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: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -547.055784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.055784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.453365 (E_RNA) where: Base-Base interactions energy: -402.629 where: short stacking energy: -148.684 Base-Backbone interact. energy: -0.244 local terms energy: -144.579674 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -40.463 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: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -532.159818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.159818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.235364 (E_RNA) where: Base-Base interactions energy: -395.784 where: short stacking energy: -137.200 Base-Backbone interact. energy: -0.254 local terms energy: -138.197468 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -36.696 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: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -509.707670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.707670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.113263 (E_RNA) where: Base-Base interactions energy: -386.903 where: short stacking energy: -140.567 Base-Backbone interact. energy: 4.436 local terms energy: -127.896303 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -501.475328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.475328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.695876 (E_RNA) where: Base-Base interactions energy: -379.612 where: short stacking energy: -137.518 Base-Backbone interact. energy: -0.168 local terms energy: -122.915481 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -39.344 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: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -476.158289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.158289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.197612 (E_RNA) where: Base-Base interactions energy: -355.387 where: short stacking energy: -127.695 Base-Backbone interact. energy: 0.189 local terms energy: -123.999956 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -612.533747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.533747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.676258 (E_RNA) where: Base-Base interactions energy: -447.262 where: short stacking energy: -171.803 Base-Backbone interact. energy: -0.001 local terms energy: -165.413613 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -51.494 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: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -595.688483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.688483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.944034 (E_RNA) where: Base-Base interactions energy: -436.468 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.000 local terms energy: -159.475539 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -595.521109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.521109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.909312 (E_RNA) where: Base-Base interactions energy: -444.661 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.002 local terms energy: -151.645319 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -594.090632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.090632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.244933 (E_RNA) where: Base-Base interactions energy: -435.752 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.003 local terms energy: -159.295940 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -552.303229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.303229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.530431 (E_RNA) where: Base-Base interactions energy: -411.760 where: short stacking energy: -153.274 Base-Backbone interact. energy: -1.210 local terms energy: -140.561180 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -536.705366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.705366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.838291 (E_RNA) where: Base-Base interactions energy: -406.874 where: short stacking energy: -150.140 Base-Backbone interact. energy: -0.187 local terms energy: -130.777786 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -38.357 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: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -520.525847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.525847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.573035 (E_RNA) where: Base-Base interactions energy: -383.548 where: short stacking energy: -131.391 Base-Backbone interact. energy: -0.675 local terms energy: -137.350862 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -42.438 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: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -520.685423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.685423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.970607 (E_RNA) where: Base-Base interactions energy: -398.803 where: short stacking energy: -139.356 Base-Backbone interact. energy: 0.222 local terms energy: -122.389673 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -509.369008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.369008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.586313 (E_RNA) where: Base-Base interactions energy: -374.342 where: short stacking energy: -130.101 Base-Backbone interact. energy: -0.700 local terms energy: -134.544823 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -464.836818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.836818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.723361 (E_RNA) where: Base-Base interactions energy: -343.369 where: short stacking energy: -126.878 Base-Backbone interact. energy: -0.157 local terms energy: -124.197868 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -35.021 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: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -615.335137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.335137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.697972 (E_RNA) where: Base-Base interactions energy: -446.129 where: short stacking energy: -171.994 Base-Backbone interact. energy: -0.156 local terms energy: -169.412928 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -49.628 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: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -591.786814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.786814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.894795 (E_RNA) where: Base-Base interactions energy: -434.930 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.003 local terms energy: -156.961999 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -49.157 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: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -599.680694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.680694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.900919 (E_RNA) where: Base-Base interactions energy: -432.748 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.332 local terms energy: -166.821634 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -48.686 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: 174 Temperature: 1.050000 Total energy: -587.954126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.954126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.415045 (E_RNA) where: Base-Base interactions energy: -432.331 where: short stacking energy: -161.939 Base-Backbone interact. energy: -0.290 local terms energy: -156.116071 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -559.521826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.521826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.205458 (E_RNA) where: Base-Base interactions energy: -418.521 where: short stacking energy: -153.081 Base-Backbone interact. energy: -0.051 local terms energy: -141.633756 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -538.762417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.762417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.383789 (E_RNA) where: Base-Base interactions energy: -398.714 where: short stacking energy: -139.863 Base-Backbone interact. energy: -0.392 local terms energy: -140.277472 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -533.518387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.518387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.357251 (E_RNA) where: Base-Base interactions energy: -393.900 where: short stacking energy: -146.838 Base-Backbone interact. energy: -1.648 local terms energy: -138.808941 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -523.810884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.810884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.188679 (E_RNA) where: Base-Base interactions energy: -404.146 where: short stacking energy: -152.918 Base-Backbone interact. energy: -1.099 local terms energy: -118.943923 where: bonds (distance) C4'-P energy: -11.275 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -40.176 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: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -488.104956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.104956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.433365 (E_RNA) where: Base-Base interactions energy: -357.932 where: short stacking energy: -128.659 Base-Backbone interact. energy: 0.009 local terms energy: -134.510572 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 4.328 (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: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -466.836197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.836197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.137314 (E_RNA) where: Base-Base interactions energy: -366.549 where: short stacking energy: -136.212 Base-Backbone interact. energy: 4.816 local terms energy: -107.404271 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -619.205091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.205091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.406725 (E_RNA) where: Base-Base interactions energy: -451.029 where: short stacking energy: -177.777 Base-Backbone interact. energy: -0.001 local terms energy: -168.376177 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -49.862 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: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -599.025658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.025658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.286242 (E_RNA) where: Base-Base interactions energy: -436.408 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.122 local terms energy: -163.091524 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -589.442907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.442907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.710428 (E_RNA) where: Base-Base interactions energy: -433.818 where: short stacking energy: -166.603 Base-Backbone interact. energy: -0.001 local terms energy: -155.891604 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -50.626 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: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -569.958283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.958283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.196807 (E_RNA) where: Base-Base interactions energy: -426.176 where: short stacking energy: -154.054 Base-Backbone interact. energy: -0.891 local terms energy: -143.129889 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -587.664231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.664231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.729186 (E_RNA) where: Base-Base interactions energy: -429.452 where: short stacking energy: -166.665 Base-Backbone interact. energy: -0.042 local terms energy: -158.913146 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -525.295240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.295240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.192999 (E_RNA) where: Base-Base interactions energy: -401.710 where: short stacking energy: -152.132 Base-Backbone interact. energy: 0.342 local terms energy: -124.824938 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -538.360479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.360479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.376975 (E_RNA) where: Base-Base interactions energy: -400.671 where: short stacking energy: -150.912 Base-Backbone interact. energy: -0.774 local terms energy: -137.932187 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -530.198747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.198747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.479724 (E_RNA) where: Base-Base interactions energy: -405.342 where: short stacking energy: -144.090 Base-Backbone interact. energy: -0.920 local terms energy: -124.218110 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -504.530524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.530524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.194902 (E_RNA) where: Base-Base interactions energy: -378.469 where: short stacking energy: -129.850 Base-Backbone interact. energy: 2.618 local terms energy: -129.376857 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -466.892743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.892743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.203357 (E_RNA) where: Base-Base interactions energy: -346.223 where: short stacking energy: -127.071 Base-Backbone interact. energy: -0.729 local terms energy: -123.688294 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -614.421981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.421981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.536079 (E_RNA) where: Base-Base interactions energy: -446.390 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.000 local terms energy: -169.537185 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -604.425800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.425800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.711754 (E_RNA) where: Base-Base interactions energy: -436.147 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.292 local terms energy: -168.889320 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -600.091888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.091888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.381587 (E_RNA) where: Base-Base interactions energy: -443.524 where: short stacking energy: -175.658 Base-Backbone interact. energy: -0.001 local terms energy: -156.856130 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -49.350 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: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -549.686875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.686875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.535522 (E_RNA) where: Base-Base interactions energy: -409.519 where: short stacking energy: -151.539 Base-Backbone interact. energy: 1.583 local terms energy: -142.599562 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -39.018 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: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -581.472312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.472312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.941357 (E_RNA) where: Base-Base interactions energy: -428.377 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.157 local terms energy: -153.407113 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.895 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: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -528.762192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.762192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.491573 (E_RNA) where: Base-Base interactions energy: -380.689 where: short stacking energy: -144.467 Base-Backbone interact. energy: -0.876 local terms energy: -149.926397 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -533.227854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.227854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.842281 (E_RNA) where: Base-Base interactions energy: -389.225 where: short stacking energy: -143.651 Base-Backbone interact. energy: 3.403 local terms energy: -148.020297 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -528.255975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.255975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.005579 (E_RNA) where: Base-Base interactions energy: -412.661 where: short stacking energy: -148.330 Base-Backbone interact. energy: -0.215 local terms energy: -116.128920 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -38.494 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: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -499.797772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.797772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.228291 (E_RNA) where: Base-Base interactions energy: -374.959 where: short stacking energy: -134.800 Base-Backbone interact. energy: -1.989 local terms energy: -126.188390 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -476.481768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.481768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.252217 (E_RNA) where: Base-Base interactions energy: -356.987 where: short stacking energy: -129.008 Base-Backbone interact. energy: -0.652 local terms energy: -124.966916 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.354 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -614.968167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.968167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.263215 (E_RNA) where: Base-Base interactions energy: -449.912 where: short stacking energy: -173.643 Base-Backbone interact. energy: -0.001 local terms energy: -165.370473 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -611.326035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.326035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.525588 (E_RNA) where: Base-Base interactions energy: -449.237 where: short stacking energy: -175.621 Base-Backbone interact. energy: -0.002 local terms energy: -162.286958 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -596.466252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.466252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.707988 (E_RNA) where: Base-Base interactions energy: -443.596 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.124 local terms energy: -153.806894 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -548.797074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.797074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.972750 (E_RNA) where: Base-Base interactions energy: -411.198 where: short stacking energy: -151.341 Base-Backbone interact. energy: 0.810 local terms energy: -138.584343 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -39.311 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: 177 Temperature: 1.100000 Total energy: -579.466676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.466676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.034361 (E_RNA) where: Base-Base interactions energy: -420.153 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.001 local terms energy: -159.879887 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -541.506216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.506216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.996969 (E_RNA) where: Base-Base interactions energy: -412.514 where: short stacking energy: -150.631 Base-Backbone interact. energy: 1.144 local terms energy: -130.626926 where: bonds (distance) C4'-P energy: -6.989 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -511.151349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.151349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.367071 (E_RNA) where: Base-Base interactions energy: -388.174 where: short stacking energy: -143.894 Base-Backbone interact. energy: -4.156 local terms energy: -121.037792 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -511.716395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.716395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.289617 (E_RNA) where: Base-Base interactions energy: -381.044 where: short stacking energy: -138.616 Base-Backbone interact. energy: -1.509 local terms energy: -134.081415 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -498.777624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.777624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.782182 (E_RNA) where: Base-Base interactions energy: -372.208 where: short stacking energy: -138.245 Base-Backbone interact. energy: -0.897 local terms energy: -127.677298 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -483.614387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.614387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.237578 (E_RNA) where: Base-Base interactions energy: -380.680 where: short stacking energy: -143.941 Base-Backbone interact. energy: 0.381 local terms energy: -106.142756 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -607.038851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.038851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.407091 (E_RNA) where: Base-Base interactions energy: -444.846 where: short stacking energy: -171.441 Base-Backbone interact. energy: -0.083 local terms energy: -162.478447 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -597.437815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.437815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.679641 (E_RNA) where: Base-Base interactions energy: -442.811 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.000 local terms energy: -154.868203 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -597.858654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.858654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.021127 (E_RNA) where: Base-Base interactions energy: -440.606 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.574 local terms energy: -156.921863 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.162 (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: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -570.056116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.056116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.442023 (E_RNA) where: Base-Base interactions energy: -425.632 where: short stacking energy: -157.370 Base-Backbone interact. energy: 4.559 local terms energy: -149.369122 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -585.904761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.904761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.220829 (E_RNA) where: Base-Base interactions energy: -434.545 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.292 local terms energy: -151.384136 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -51.691 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: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -536.833236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.833236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.119784 (E_RNA) where: Base-Base interactions energy: -399.717 where: short stacking energy: -143.416 Base-Backbone interact. energy: -1.021 local terms energy: -136.439544 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -534.886627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.886627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.239430 (E_RNA) where: Base-Base interactions energy: -393.944 where: short stacking energy: -143.072 Base-Backbone interact. energy: -1.381 local terms energy: -139.915029 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -43.250 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: 178 Temperature: 1.250000 Total energy: -512.580844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.580844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.578554 (E_RNA) where: Base-Base interactions energy: -387.461 where: short stacking energy: -142.006 Base-Backbone interact. energy: 3.989 local terms energy: -133.291666 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -522.084863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.084863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.592788 (E_RNA) where: Base-Base interactions energy: -384.215 where: short stacking energy: -139.375 Base-Backbone interact. energy: 2.073 local terms energy: -140.450366 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -480.420418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.420418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.658955 (E_RNA) where: Base-Base interactions energy: -362.714 where: short stacking energy: -129.415 Base-Backbone interact. energy: 0.241 local terms energy: -121.185984 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -608.021287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.021287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.089473 (E_RNA) where: Base-Base interactions energy: -443.897 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.008 local terms energy: -164.184903 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -51.702 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: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -609.408411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.408411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.536493 (E_RNA) where: Base-Base interactions energy: -439.635 where: short stacking energy: -167.956 Base-Backbone interact. energy: -0.284 local terms energy: -170.722598 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -596.425770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.425770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.485964 (E_RNA) where: Base-Base interactions energy: -432.308 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.000 local terms energy: -164.177383 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -50.998 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: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -564.024702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.024702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.064590 (E_RNA) where: Base-Base interactions energy: -423.129 where: short stacking energy: -153.485 Base-Backbone interact. energy: -0.812 local terms energy: -140.124217 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -38.877 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: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -588.350394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.350394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.904892 (E_RNA) where: Base-Base interactions energy: -437.152 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.044 local terms energy: -151.708648 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -541.095010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.095010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.463567 (E_RNA) where: Base-Base interactions energy: -391.560 where: short stacking energy: -144.347 Base-Backbone interact. energy: -0.639 local terms energy: -149.264378 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -40.782 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: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -521.531606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.531606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.993681 (E_RNA) where: Base-Base interactions energy: -388.915 where: short stacking energy: -137.477 Base-Backbone interact. energy: 0.749 local terms energy: -133.828192 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -530.943651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.943651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.706937 (E_RNA) where: Base-Base interactions energy: -405.088 where: short stacking energy: -145.970 Base-Backbone interact. energy: -0.187 local terms energy: -126.432058 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -495.967446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.967446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.685404 (E_RNA) where: Base-Base interactions energy: -365.992 where: short stacking energy: -143.033 Base-Backbone interact. energy: 0.413 local terms energy: -135.106038 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -477.476865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.476865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.081516 (E_RNA) where: Base-Base interactions energy: -362.436 where: short stacking energy: -129.000 Base-Backbone interact. energy: -0.455 local terms energy: -115.189605 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -31.586 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: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -606.704007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.704007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.224756 (E_RNA) where: Base-Base interactions energy: -448.069 where: short stacking energy: -177.311 Base-Backbone interact. energy: -0.042 local terms energy: -159.113627 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -50.421 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: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -598.031989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.031989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.304838 (E_RNA) where: Base-Base interactions energy: -439.929 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.008 local terms energy: -158.367039 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -594.195168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.195168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.742669 (E_RNA) where: Base-Base interactions energy: -435.516 where: short stacking energy: -172.308 Base-Backbone interact. energy: -0.002 local terms energy: -159.224803 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -49.962 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: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -567.899337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.899337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.193828 (E_RNA) where: Base-Base interactions energy: -421.974 where: short stacking energy: -156.318 Base-Backbone interact. energy: 1.439 local terms energy: -147.658670 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -41.234 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: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -588.612047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.612047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.806677 (E_RNA) where: Base-Base interactions energy: -428.155 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.156 local terms energy: -160.495214 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -49.825 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: 180 Temperature: 1.150000 Total energy: -544.633286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.633286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.013898 (E_RNA) where: Base-Base interactions energy: -393.811 where: short stacking energy: -139.991 Base-Backbone interact. energy: 0.542 local terms energy: -151.744585 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -39.674 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: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -531.859560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.859560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.203747 (E_RNA) where: Base-Base interactions energy: -397.772 where: short stacking energy: -143.973 Base-Backbone interact. energy: 5.768 local terms energy: -140.200072 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -525.482472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.482472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.776016 (E_RNA) where: Base-Base interactions energy: -384.542 where: short stacking energy: -137.906 Base-Backbone interact. energy: 3.942 local terms energy: -145.176094 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -486.434220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.434220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.624714 (E_RNA) where: Base-Base interactions energy: -362.889 where: short stacking energy: -136.698 Base-Backbone interact. energy: -0.700 local terms energy: -128.036320 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -484.684260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.684260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.743956 (E_RNA) where: Base-Base interactions energy: -368.526 where: short stacking energy: -133.409 Base-Backbone interact. energy: 5.581 local terms energy: -122.798122 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -35.434 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: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -604.351585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.351585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.495727 (E_RNA) where: Base-Base interactions energy: -441.416 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.002 local terms energy: -163.077940 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -591.712434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.712434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.101368 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.003 local terms energy: -163.144718 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -589.703129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.703129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.973926 (E_RNA) where: Base-Base interactions energy: -439.068 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.001 local terms energy: -150.904856 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -595.447303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.447303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.970681 (E_RNA) where: Base-Base interactions energy: -438.834 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.004 local terms energy: -157.132788 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -50.813 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: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -551.267772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.267772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.602399 (E_RNA) where: Base-Base interactions energy: -418.157 where: short stacking energy: -149.401 Base-Backbone interact. energy: 1.178 local terms energy: -134.622907 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -41.390 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: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -531.941390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.941390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.156633 (E_RNA) where: Base-Base interactions energy: -403.239 where: short stacking energy: -145.869 Base-Backbone interact. energy: 3.940 local terms energy: -132.857869 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -40.011 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: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -546.157753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.157753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.487964 (E_RNA) where: Base-Base interactions energy: -405.422 where: short stacking energy: -148.878 Base-Backbone interact. energy: -0.294 local terms energy: -140.771404 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -499.755910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.755910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.833688 (E_RNA) where: Base-Base interactions energy: -373.268 where: short stacking energy: -141.883 Base-Backbone interact. energy: -0.466 local terms energy: -127.099998 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -512.523140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.523140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.813718 (E_RNA) where: Base-Base interactions energy: -382.568 where: short stacking energy: -145.366 Base-Backbone interact. energy: -0.739 local terms energy: -129.506676 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -38.181 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: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -494.547039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.547039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.133575 (E_RNA) where: Base-Base interactions energy: -373.473 where: short stacking energy: -135.831 Base-Backbone interact. energy: -0.461 local terms energy: -122.198890 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 1.587 (S_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: 182 Temperature: 0.900000 Total energy: -610.770985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.770985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.999765 (E_RNA) where: Base-Base interactions energy: -448.133 where: short stacking energy: -170.699 Base-Backbone interact. energy: -0.000 local terms energy: -162.866969 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -586.905301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.905301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.410975 (E_RNA) where: Base-Base interactions energy: -438.513 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.245 local terms energy: -148.653219 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -48.445 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: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -600.873468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.873468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.919906 (E_RNA) where: Base-Base interactions energy: -439.385 where: short stacking energy: -169.170 Base-Backbone interact. energy: -0.123 local terms energy: -161.412403 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -593.927151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.927151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.086007 (E_RNA) where: Base-Base interactions energy: -430.243 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.364 local terms energy: -164.053802 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -548.042293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.042293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.080811 (E_RNA) where: Base-Base interactions energy: -410.146 where: short stacking energy: -152.633 Base-Backbone interact. energy: -0.700 local terms energy: -138.235133 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -542.608959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.608959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.893740 (E_RNA) where: Base-Base interactions energy: -399.601 where: short stacking energy: -138.250 Base-Backbone interact. energy: -0.296 local terms energy: -142.996763 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -39.967 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: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -537.344689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.344689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.019054 (E_RNA) where: Base-Base interactions energy: -398.989 where: short stacking energy: -140.960 Base-Backbone interact. energy: 1.449 local terms energy: -140.478928 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -40.614 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: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -490.796776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.796776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.035896 (E_RNA) where: Base-Base interactions energy: -370.078 where: short stacking energy: -133.221 Base-Backbone interact. energy: 0.209 local terms energy: -122.167115 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -493.915617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.915617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.491475 (E_RNA) where: Base-Base interactions energy: -362.742 where: short stacking energy: -128.550 Base-Backbone interact. energy: -0.011 local terms energy: -131.756241 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -507.984358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.984358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.979735 (E_RNA) where: Base-Base interactions energy: -377.083 where: short stacking energy: -137.285 Base-Backbone interact. energy: -0.492 local terms energy: -138.404977 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 7.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -609.199069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.199069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.323827 (E_RNA) where: Base-Base interactions energy: -438.274 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.041 local terms energy: -171.008327 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -593.770783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.770783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.995578 (E_RNA) where: Base-Base interactions energy: -438.889 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.001 local terms energy: -155.106273 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -597.618205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.618205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.729363 (E_RNA) where: Base-Base interactions energy: -434.260 where: short stacking energy: -163.028 Base-Backbone interact. energy: -0.011 local terms energy: -163.458707 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -50.095 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: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -582.040052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.040052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.634365 (E_RNA) where: Base-Base interactions energy: -431.072 where: short stacking energy: -162.314 Base-Backbone interact. energy: 0.623 local terms energy: -152.808705 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -551.431595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.431595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.897525 (E_RNA) where: Base-Base interactions energy: -399.720 where: short stacking energy: -143.566 Base-Backbone interact. energy: 1.299 local terms energy: -154.476256 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -545.853287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.853287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.349410 (E_RNA) where: Base-Base interactions energy: -407.089 where: short stacking energy: -149.673 Base-Backbone interact. energy: -0.372 local terms energy: -138.887717 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -528.270316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.270316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.896283 (E_RNA) where: Base-Base interactions energy: -395.899 where: short stacking energy: -145.825 Base-Backbone interact. energy: -0.703 local terms energy: -132.294955 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -37.992 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: 183 Temperature: 1.250000 Total energy: -489.094934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.094934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.899479 (E_RNA) where: Base-Base interactions energy: -370.530 where: short stacking energy: -145.675 Base-Backbone interact. energy: -0.024 local terms energy: -122.345339 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -33.839 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: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -493.911221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.911221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.369569 (E_RNA) where: Base-Base interactions energy: -368.777 where: short stacking energy: -137.463 Base-Backbone interact. energy: 2.027 local terms energy: -129.619775 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -510.747514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.747514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.246524 (E_RNA) where: Base-Base interactions energy: -388.696 where: short stacking energy: -147.608 Base-Backbone interact. energy: 1.416 local terms energy: -123.967419 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -11.551 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -37.792 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: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -611.830304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.830304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.150195 (E_RNA) where: Base-Base interactions energy: -452.502 where: short stacking energy: -174.512 Base-Backbone interact. energy: -0.000 local terms energy: -159.648146 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -606.183291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.183291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.462438 (E_RNA) where: Base-Base interactions energy: -439.021 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.001 local terms energy: -167.440770 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -600.478708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.478708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.900409 (E_RNA) where: Base-Base interactions energy: -438.386 where: short stacking energy: -171.352 Base-Backbone interact. energy: -0.239 local terms energy: -162.275375 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -581.087835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.087835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.159819 (E_RNA) where: Base-Base interactions energy: -428.027 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.005 local terms energy: -153.138322 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.072 (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: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -547.704991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.704991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.152904 (E_RNA) where: Base-Base interactions energy: -407.562 where: short stacking energy: -146.248 Base-Backbone interact. energy: -0.110 local terms energy: -140.480682 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -39.047 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: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -539.519041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.519041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.207431 (E_RNA) where: Base-Base interactions energy: -388.870 where: short stacking energy: -137.725 Base-Backbone interact. energy: 1.555 local terms energy: -152.892271 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -531.347970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.347970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.444478 (E_RNA) where: Base-Base interactions energy: -387.509 where: short stacking energy: -143.200 Base-Backbone interact. energy: 1.533 local terms energy: -146.467931 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -496.074890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.074890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.664435 (E_RNA) where: Base-Base interactions energy: -383.799 where: short stacking energy: -144.767 Base-Backbone interact. energy: 0.806 local terms energy: -113.671647 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -8.141 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -511.780252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.780252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.561819 (E_RNA) where: Base-Base interactions energy: -380.258 where: short stacking energy: -137.802 Base-Backbone interact. energy: 0.965 local terms energy: -133.269238 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -472.359473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.359473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.740319 (E_RNA) where: Base-Base interactions energy: -362.182 where: short stacking energy: -129.562 Base-Backbone interact. energy: 0.057 local terms energy: -115.615594 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -607.217285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.217285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.466028 (E_RNA) where: Base-Base interactions energy: -438.016 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.160 local terms energy: -169.290839 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -599.261665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.261665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.403362 (E_RNA) where: Base-Base interactions energy: -434.159 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.001 local terms energy: -165.243602 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -596.197240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.197240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.433212 (E_RNA) where: Base-Base interactions energy: -433.107 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.042 local terms energy: -163.284195 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -592.811735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.811735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.012547 (E_RNA) where: Base-Base interactions energy: -435.253 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.052 local terms energy: -157.755884 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -540.736293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.736293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.689913 (E_RNA) where: Base-Base interactions energy: -400.384 where: short stacking energy: -147.298 Base-Backbone interact. energy: 3.361 local terms energy: -144.666959 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -40.048 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: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -523.374209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.374209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.143791 (E_RNA) where: Base-Base interactions energy: -394.271 where: short stacking energy: -143.619 Base-Backbone interact. energy: 0.995 local terms energy: -130.867087 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -530.358264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.358264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.873461 (E_RNA) where: Base-Base interactions energy: -394.868 where: short stacking energy: -148.138 Base-Backbone interact. energy: 0.039 local terms energy: -137.044846 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -515.140889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.140889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.999363 (E_RNA) where: Base-Base interactions energy: -385.410 where: short stacking energy: -136.141 Base-Backbone interact. energy: 0.525 local terms energy: -131.114586 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -492.304888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.304888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.276836 (E_RNA) where: Base-Base interactions energy: -364.655 where: short stacking energy: -132.595 Base-Backbone interact. energy: 0.198 local terms energy: -129.819873 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -38.720 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: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -467.871762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.871762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.027001 (E_RNA) where: Base-Base interactions energy: -368.497 where: short stacking energy: -133.508 Base-Backbone interact. energy: -0.810 local terms energy: -101.719637 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -10.525 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -607.645101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.645101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.864142 (E_RNA) where: Base-Base interactions energy: -443.117 where: short stacking energy: -163.289 Base-Backbone interact. energy: -0.002 local terms energy: -164.744942 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -595.468718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.468718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.813824 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.001 local terms energy: -163.199990 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -50.302 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: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -597.906851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.906851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.962870 (E_RNA) where: Base-Base interactions energy: -437.945 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.043 local terms energy: -159.975105 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -592.470536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.470536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.776209 (E_RNA) where: Base-Base interactions energy: -436.179 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.034 local terms energy: -156.562696 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -51.307 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: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -565.894680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.894680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.106974 (E_RNA) where: Base-Base interactions energy: -427.769 where: short stacking energy: -153.452 Base-Backbone interact. energy: -0.645 local terms energy: -137.692522 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -40.248 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: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -539.504464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.504464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.635419 (E_RNA) where: Base-Base interactions energy: -402.726 where: short stacking energy: -152.475 Base-Backbone interact. energy: 1.916 local terms energy: -139.825363 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 1.131 (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: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -529.145425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.145425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.057970 (E_RNA) where: Base-Base interactions energy: -383.972 where: short stacking energy: -140.971 Base-Backbone interact. energy: -0.003 local terms energy: -146.082461 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -523.788450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.788450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.597768 (E_RNA) where: Base-Base interactions energy: -397.898 where: short stacking energy: -149.761 Base-Backbone interact. energy: -0.529 local terms energy: -126.170863 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -519.536370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.536370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.125889 (E_RNA) where: Base-Base interactions energy: -392.430 where: short stacking energy: -142.287 Base-Backbone interact. energy: 2.828 local terms energy: -130.523135 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -475.148685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.148685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.020764 (E_RNA) where: Base-Base interactions energy: -347.587 where: short stacking energy: -131.011 Base-Backbone interact. energy: 1.378 local terms energy: -130.811578 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -610.134027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.134027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.262706 (E_RNA) where: Base-Base interactions energy: -441.236 where: short stacking energy: -172.304 Base-Backbone interact. energy: -0.008 local terms energy: -169.018924 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -612.570736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.570736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.745509 (E_RNA) where: Base-Base interactions energy: -450.627 where: short stacking energy: -170.047 Base-Backbone interact. energy: -0.001 local terms energy: -162.117140 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -603.036081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.036081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.249313 (E_RNA) where: Base-Base interactions energy: -446.898 where: short stacking energy: -170.680 Base-Backbone interact. energy: -0.000 local terms energy: -156.351114 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -586.136219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.136219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.409155 (E_RNA) where: Base-Base interactions energy: -433.439 where: short stacking energy: -165.872 Base-Backbone interact. energy: 1.131 local terms energy: -154.101591 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -50.205 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: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -537.561724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.561724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.021747 (E_RNA) where: Base-Base interactions energy: -406.192 where: short stacking energy: -142.594 Base-Backbone interact. energy: -1.403 local terms energy: -130.427348 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -540.982238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.982238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.012532 (E_RNA) where: Base-Base interactions energy: -394.284 where: short stacking energy: -143.061 Base-Backbone interact. energy: 0.073 local terms energy: -147.802093 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -525.220081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.220081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.621186 (E_RNA) where: Base-Base interactions energy: -386.607 where: short stacking energy: -134.507 Base-Backbone interact. energy: -0.292 local terms energy: -138.722498 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -488.990135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.990135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.371477 (E_RNA) where: Base-Base interactions energy: -367.883 where: short stacking energy: -128.597 Base-Backbone interact. energy: 0.988 local terms energy: -123.476590 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 1.381 (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: 187 Temperature: 1.300000 Total energy: -505.209581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.209581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.318274 (E_RNA) where: Base-Base interactions energy: -383.520 where: short stacking energy: -139.787 Base-Backbone interact. energy: 0.306 local terms energy: -123.104509 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -488.033422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.033422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.226707 (E_RNA) where: Base-Base interactions energy: -374.979 where: short stacking energy: -136.405 Base-Backbone interact. energy: -0.310 local terms energy: -113.938396 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -37.823 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: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -604.110673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.110673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.451599 (E_RNA) where: Base-Base interactions energy: -435.466 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.285 local terms energy: -168.699868 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -49.844 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: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -604.610769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.610769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.913679 (E_RNA) where: Base-Base interactions energy: -437.706 where: short stacking energy: -170.334 Base-Backbone interact. energy: -0.002 local terms energy: -167.206048 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -50.380 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: 188 Temperature: 1.000000 Total energy: -592.575732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.575732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.871027 (E_RNA) where: Base-Base interactions energy: -437.810 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.001 local terms energy: -155.060351 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -588.806101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.806101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.880581 (E_RNA) where: Base-Base interactions energy: -429.148 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.003 local terms energy: -159.728713 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -552.663287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.663287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.963665 (E_RNA) where: Base-Base interactions energy: -415.688 where: short stacking energy: -151.396 Base-Backbone interact. energy: -0.403 local terms energy: -136.872366 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -40.725 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: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -540.718319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.718319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.522823 (E_RNA) where: Base-Base interactions energy: -389.755 where: short stacking energy: -138.646 Base-Backbone interact. energy: 0.401 local terms energy: -152.168407 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -42.275 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: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -532.059760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.059760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.480312 (E_RNA) where: Base-Base interactions energy: -389.346 where: short stacking energy: -144.483 Base-Backbone interact. energy: -0.916 local terms energy: -143.101236 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -505.482337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.482337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.605141 (E_RNA) where: Base-Base interactions energy: -380.012 where: short stacking energy: -135.859 Base-Backbone interact. energy: 0.403 local terms energy: -126.996219 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -507.213627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.213627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.011961 (E_RNA) where: Base-Base interactions energy: -378.060 where: short stacking energy: -135.566 Base-Backbone interact. energy: -0.668 local terms energy: -129.284543 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -496.582482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.582482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.564420 (E_RNA) where: Base-Base interactions energy: -371.012 where: short stacking energy: -131.251 Base-Backbone interact. energy: 3.445 local terms energy: -134.229731 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -602.057304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.057304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.291397 (E_RNA) where: Base-Base interactions energy: -442.854 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.001 local terms energy: -159.437179 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -51.108 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: 189 Temperature: 0.950000 Total energy: -601.817999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.817999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.006473 (E_RNA) where: Base-Base interactions energy: -437.685 where: short stacking energy: -167.296 Base-Backbone interact. energy: -0.001 local terms energy: -164.320927 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -601.906861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.906861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.536429 (E_RNA) where: Base-Base interactions energy: -435.524 where: short stacking energy: -170.461 Base-Backbone interact. energy: -0.001 local terms energy: -167.012141 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -592.851337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.851337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.007254 (E_RNA) where: Base-Base interactions energy: -435.437 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.002 local terms energy: -158.111264 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -554.649347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.649347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.096876 (E_RNA) where: Base-Base interactions energy: -419.537 where: short stacking energy: -157.969 Base-Backbone interact. energy: 1.959 local terms energy: -137.518696 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -41.149 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: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -549.266544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.266544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.464362 (E_RNA) where: Base-Base interactions energy: -411.976 where: short stacking energy: -154.440 Base-Backbone interact. energy: -1.405 local terms energy: -136.083946 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -42.367 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: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -537.261996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.261996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.011903 (E_RNA) where: Base-Base interactions energy: -400.688 where: short stacking energy: -144.426 Base-Backbone interact. energy: -0.749 local terms energy: -136.574956 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -530.288893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.288893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.616728 (E_RNA) where: Base-Base interactions energy: -392.832 where: short stacking energy: -147.307 Base-Backbone interact. energy: 0.401 local terms energy: -139.185821 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -500.975100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.975100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.213008 (E_RNA) where: Base-Base interactions energy: -363.249 where: short stacking energy: -135.612 Base-Backbone interact. energy: -1.961 local terms energy: -138.003365 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -510.793687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.793687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.564081 (E_RNA) where: Base-Base interactions energy: -386.616 where: short stacking energy: -145.106 Base-Backbone interact. energy: -0.401 local terms energy: -126.546686 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -604.230601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.230601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.348762 (E_RNA) where: Base-Base interactions energy: -439.253 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.001 local terms energy: -165.094131 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -48.995 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: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -611.331892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.331892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.467311 (E_RNA) where: Base-Base interactions energy: -453.167 where: short stacking energy: -175.011 Base-Backbone interact. energy: -0.156 local terms energy: -158.144039 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -49.150 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: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -596.170388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.170388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.204618 (E_RNA) where: Base-Base interactions energy: -438.358 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.122 local terms energy: -157.724538 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -613.612689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.612689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.840145 (E_RNA) where: Base-Base interactions energy: -443.771 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.001 local terms energy: -170.068811 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -51.150 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: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -553.796541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.796541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.237074 (E_RNA) where: Base-Base interactions energy: -414.008 where: short stacking energy: -151.493 Base-Backbone interact. energy: 0.142 local terms energy: -140.371141 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -537.424844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.424844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.981669 (E_RNA) where: Base-Base interactions energy: -397.097 where: short stacking energy: -144.406 Base-Backbone interact. energy: -1.034 local terms energy: -139.850530 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -537.692174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.692174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.949414 (E_RNA) where: Base-Base interactions energy: -404.002 where: short stacking energy: -145.774 Base-Backbone interact. energy: -0.393 local terms energy: -133.553821 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -41.950 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: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -527.131510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.131510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.701381 (E_RNA) where: Base-Base interactions energy: -397.411 where: short stacking energy: -141.432 Base-Backbone interact. energy: 3.608 local terms energy: -133.897979 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -496.457624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.457624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.005566 (E_RNA) where: Base-Base interactions energy: -378.488 where: short stacking energy: -139.739 Base-Backbone interact. energy: 3.616 local terms energy: -129.133693 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 7.548 (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: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -479.058197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.058197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.958291 (E_RNA) where: Base-Base interactions energy: -356.418 where: short stacking energy: -133.300 Base-Backbone interact. energy: -0.825 local terms energy: -123.714488 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -602.514133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.514133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.713264 (E_RNA) where: Base-Base interactions energy: -443.846 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.004 local terms energy: -158.863915 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -608.235054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.235054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.409126 (E_RNA) where: Base-Base interactions energy: -437.292 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.001 local terms energy: -171.116159 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -602.880832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.880832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.012578 (E_RNA) where: Base-Base interactions energy: -452.785 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.000 local terms energy: -150.227110 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -596.801709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.801709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.212705 (E_RNA) where: Base-Base interactions energy: -438.480 where: short stacking energy: -170.963 Base-Backbone interact. energy: -0.450 local terms energy: -158.283073 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -548.134825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.134825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.452274 (E_RNA) where: Base-Base interactions energy: -397.251 where: short stacking energy: -143.607 Base-Backbone interact. energy: 0.933 local terms energy: -152.134331 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -43.095 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: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -540.805437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.805437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.495692 (E_RNA) where: Base-Base interactions energy: -396.081 where: short stacking energy: -141.936 Base-Backbone interact. energy: -1.187 local terms energy: -144.227959 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -526.933857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.933857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.653222 (E_RNA) where: Base-Base interactions energy: -393.458 where: short stacking energy: -146.341 Base-Backbone interact. energy: -0.797 local terms energy: -134.398111 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -506.588818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.588818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.954361 (E_RNA) where: Base-Base interactions energy: -373.337 where: short stacking energy: -135.029 Base-Backbone interact. energy: -1.047 local terms energy: -139.569838 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: 7.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -508.091795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.091795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.309939 (E_RNA) where: Base-Base interactions energy: -375.466 where: short stacking energy: -139.306 Base-Backbone interact. energy: -1.876 local terms energy: -132.968189 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -497.133373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.133373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.420337 (E_RNA) where: Base-Base interactions energy: -370.946 where: short stacking energy: -131.298 Base-Backbone interact. energy: -1.132 local terms energy: -125.342174 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -601.309954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.309954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.388635 (E_RNA) where: Base-Base interactions energy: -432.658 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.282 local terms energy: -168.448428 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -48.297 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: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -604.207291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.207291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.439784 (E_RNA) where: Base-Base interactions energy: -443.841 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.004 local terms energy: -160.595057 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -597.430123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.430123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.551142 (E_RNA) where: Base-Base interactions energy: -434.589 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.346 local terms energy: -162.616128 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -48.846 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: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -591.583872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.583872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.004382 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.157 local terms energy: -160.166508 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -51.154 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: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -552.493304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.493304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.223130 (E_RNA) where: Base-Base interactions energy: -404.245 where: short stacking energy: -152.518 Base-Backbone interact. energy: -0.819 local terms energy: -148.158635 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -543.888070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.888070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.497838 (E_RNA) where: Base-Base interactions energy: -407.226 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.970 local terms energy: -136.301524 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -41.811 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: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -512.375223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.375223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.370170 (E_RNA) where: Base-Base interactions energy: -372.257 where: short stacking energy: -136.342 Base-Backbone interact. energy: -0.386 local terms energy: -141.726550 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -42.421 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: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -522.530831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.530831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.256222 (E_RNA) where: Base-Base interactions energy: -392.840 where: short stacking energy: -140.304 Base-Backbone interact. energy: -1.289 local terms energy: -131.126729 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 2.725 (S_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: 192 Temperature: 1.300000 Total energy: -493.668023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.668023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.113576 (E_RNA) where: Base-Base interactions energy: -363.391 where: short stacking energy: -130.150 Base-Backbone interact. energy: -1.182 local terms energy: -130.540348 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -501.782893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.782893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.664970 (E_RNA) where: Base-Base interactions energy: -373.540 where: short stacking energy: -135.089 Base-Backbone interact. energy: -1.194 local terms energy: -127.930587 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -38.814 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: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -605.427670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.427670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.517908 (E_RNA) where: Base-Base interactions energy: -439.239 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.281 local terms energy: -165.997906 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -598.985351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.985351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.413411 (E_RNA) where: Base-Base interactions energy: -440.690 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.316 local terms energy: -158.407616 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -592.351397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.351397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.811163 (E_RNA) where: Base-Base interactions energy: -433.373 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.046 local terms energy: -159.391507 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -548.345093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.345093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.931460 (E_RNA) where: Base-Base interactions energy: -407.190 where: short stacking energy: -150.733 Base-Backbone interact. energy: 2.359 local terms energy: -144.100558 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -592.506891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.506891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.515021 (E_RNA) where: Base-Base interactions energy: -435.853 where: short stacking energy: -165.399 Base-Backbone interact. energy: 0.905 local terms energy: -157.566716 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.008 (S_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: 193 Temperature: 1.150000 Total energy: -538.088970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.088970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.634146 (E_RNA) where: Base-Base interactions energy: -408.541 where: short stacking energy: -152.583 Base-Backbone interact. energy: -1.528 local terms energy: -128.564969 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -522.319236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.319236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.406570 (E_RNA) where: Base-Base interactions energy: -390.325 where: short stacking energy: -137.489 Base-Backbone interact. energy: 1.015 local terms energy: -136.095858 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -512.299679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.299679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.451442 (E_RNA) where: Base-Base interactions energy: -386.212 where: short stacking energy: -140.992 Base-Backbone interact. energy: 1.870 local terms energy: -130.108930 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -513.955328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.955328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.230297 (E_RNA) where: Base-Base interactions energy: -370.350 where: short stacking energy: -136.369 Base-Backbone interact. energy: 0.037 local terms energy: -144.917579 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -501.973319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.973319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.007279 (E_RNA) where: Base-Base interactions energy: -375.052 where: short stacking energy: -134.425 Base-Backbone interact. energy: 1.885 local terms energy: -131.839661 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -612.046040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.046040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.167780 (E_RNA) where: Base-Base interactions energy: -445.151 where: short stacking energy: -174.543 Base-Backbone interact. energy: -0.006 local terms energy: -167.010776 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -599.990241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.990241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.328749 (E_RNA) where: Base-Base interactions energy: -439.597 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.001 local terms energy: -160.730560 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -596.769919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.769919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.234959 (E_RNA) where: Base-Base interactions energy: -439.375 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.001 local terms energy: -157.858487 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -49.563 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: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -557.777018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.777018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.909167 (E_RNA) where: Base-Base interactions energy: -413.155 where: short stacking energy: -146.557 Base-Backbone interact. energy: -0.826 local terms energy: -143.928332 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -40.889 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: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -550.902624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.902624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.864612 (E_RNA) where: Base-Base interactions energy: -406.969 where: short stacking energy: -144.518 Base-Backbone interact. energy: 0.396 local terms energy: -145.290960 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -584.086913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.086913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.162495 (E_RNA) where: Base-Base interactions energy: -430.036 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.001 local terms energy: -154.125373 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -509.526298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.526298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.459750 (E_RNA) where: Base-Base interactions energy: -381.629 where: short stacking energy: -139.093 Base-Backbone interact. energy: -0.160 local terms energy: -131.670958 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 3.933 (S_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: 194 Temperature: 1.250000 Total energy: -533.371805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.371805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.036150 (E_RNA) where: Base-Base interactions energy: -408.234 where: short stacking energy: -144.602 Base-Backbone interact. energy: 0.699 local terms energy: -126.500576 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -38.002 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: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -519.781777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.781777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.587765 (E_RNA) where: Base-Base interactions energy: -389.606 where: short stacking energy: -136.577 Base-Backbone interact. energy: 2.978 local terms energy: -133.960600 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -39.049 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: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -498.365091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.365091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.639431 (E_RNA) where: Base-Base interactions energy: -382.153 where: short stacking energy: -140.478 Base-Backbone interact. energy: -0.789 local terms energy: -116.697959 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -608.000537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.000537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.300118 (E_RNA) where: Base-Base interactions energy: -447.805 where: short stacking energy: -172.426 Base-Backbone interact. energy: -0.001 local terms energy: -160.493795 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -600.965612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.965612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.072595 (E_RNA) where: Base-Base interactions energy: -440.371 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.001 local terms energy: -160.700802 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -49.566 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: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -599.080566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.080566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.316033 (E_RNA) where: Base-Base interactions energy: -439.160 where: short stacking energy: -157.509 Base-Backbone interact. energy: -0.001 local terms energy: -160.155277 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -50.622 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: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -549.361015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.361015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.500834 (E_RNA) where: Base-Base interactions energy: -409.834 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.334 local terms energy: -139.332731 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -538.007068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.007068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.143247 (E_RNA) where: Base-Base interactions energy: -405.707 where: short stacking energy: -143.548 Base-Backbone interact. energy: 0.907 local terms energy: -135.342561 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -41.291 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: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -575.053143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.053143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.511179 (E_RNA) where: Base-Base interactions energy: -417.126 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.031 local terms energy: -158.354253 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -48.274 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: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -512.041915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.041915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.143382 (E_RNA) where: Base-Base interactions energy: -385.708 where: short stacking energy: -140.785 Base-Backbone interact. energy: -0.015 local terms energy: -131.420740 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -515.666828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.666828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.458048 (E_RNA) where: Base-Base interactions energy: -388.069 where: short stacking energy: -138.791 Base-Backbone interact. energy: 1.219 local terms energy: -129.607510 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -524.255281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.255281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.922802 (E_RNA) where: Base-Base interactions energy: -389.185 where: short stacking energy: -142.706 Base-Backbone interact. energy: 0.569 local terms energy: -136.306714 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -41.687 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: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -486.439061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.439061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.177726 (E_RNA) where: Base-Base interactions energy: -370.628 where: short stacking energy: -140.800 Base-Backbone interact. energy: -1.083 local terms energy: -116.466171 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -606.162127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.162127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.387454 (E_RNA) where: Base-Base interactions energy: -443.636 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.002 local terms energy: -162.762520 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.225 (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: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -601.007582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.007582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.600832 (E_RNA) where: Base-Base interactions energy: -431.819 where: short stacking energy: -162.447 Base-Backbone interact. energy: -0.001 local terms energy: -169.780540 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.146 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: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -599.318889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.318889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.794238 (E_RNA) where: Base-Base interactions energy: -433.858 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.161 local terms energy: -165.775008 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -556.614377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.614377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.911643 (E_RNA) where: Base-Base interactions energy: -410.438 where: short stacking energy: -150.444 Base-Backbone interact. energy: -1.043 local terms energy: -145.431210 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -576.868853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.868853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.134476 (E_RNA) where: Base-Base interactions energy: -424.522 where: short stacking energy: -158.677 Base-Backbone interact. energy: -0.001 local terms energy: -152.611517 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -44.223 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: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -550.874276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.874276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.445975 (E_RNA) where: Base-Base interactions energy: -416.769 where: short stacking energy: -154.177 Base-Backbone interact. energy: 0.237 local terms energy: -135.086084 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -525.913747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.913747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.261563 (E_RNA) where: Base-Base interactions energy: -397.806 where: short stacking energy: -144.953 Base-Backbone interact. energy: -0.394 local terms energy: -128.061332 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -504.027003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.027003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.622171 (E_RNA) where: Base-Base interactions energy: -368.957 where: short stacking energy: -134.744 Base-Backbone interact. energy: 0.438 local terms energy: -137.103149 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -517.507996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.507996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.481509 (E_RNA) where: Base-Base interactions energy: -399.214 where: short stacking energy: -150.272 Base-Backbone interact. energy: 1.084 local terms energy: -122.312953 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -510.147837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.147837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.362081 (E_RNA) where: Base-Base interactions energy: -373.670 where: short stacking energy: -134.541 Base-Backbone interact. energy: -0.772 local terms energy: -136.920019 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -611.010517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.010517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.386229 (E_RNA) where: Base-Base interactions energy: -437.677 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.006 local terms energy: -174.603631 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -598.901312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.901312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.075734 (E_RNA) where: Base-Base interactions energy: -430.077 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.001 local terms energy: -168.998196 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -594.064816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.064816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.316756 (E_RNA) where: Base-Base interactions energy: -426.656 where: short stacking energy: -162.797 Base-Backbone interact. energy: -0.286 local terms energy: -167.374521 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -49.814 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: 197 Temperature: 1.050000 Total energy: -581.869642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.869642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.024643 (E_RNA) where: Base-Base interactions energy: -423.196 where: short stacking energy: -159.933 Base-Backbone interact. energy: -0.001 local terms energy: -158.827938 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -552.167840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.167840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.714441 (E_RNA) where: Base-Base interactions energy: -408.026 where: short stacking energy: -144.440 Base-Backbone interact. energy: 1.313 local terms energy: -146.000913 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -41.443 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: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -537.691267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.691267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.224344 (E_RNA) where: Base-Base interactions energy: -391.606 where: short stacking energy: -144.543 Base-Backbone interact. energy: -0.408 local terms energy: -146.210487 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -43.697 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: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -532.648623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.648623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.367845 (E_RNA) where: Base-Base interactions energy: -387.469 where: short stacking energy: -138.215 Base-Backbone interact. energy: 1.424 local terms energy: -147.725501 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 0.719 (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: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -519.541191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.541191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.272713 (E_RNA) where: Base-Base interactions energy: -381.698 where: short stacking energy: -136.526 Base-Backbone interact. energy: 1.271 local terms energy: -139.846349 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -480.532332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.532332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.630420 (E_RNA) where: Base-Base interactions energy: -350.343 where: short stacking energy: -124.672 Base-Backbone interact. energy: 0.005 local terms energy: -132.292404 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -504.722966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.722966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.095754 (E_RNA) where: Base-Base interactions energy: -380.913 where: short stacking energy: -136.286 Base-Backbone interact. energy: 3.470 local terms energy: -129.652777 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -37.230 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: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -607.998840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.998840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.162751 (E_RNA) where: Base-Base interactions energy: -450.367 where: short stacking energy: -173.546 Base-Backbone interact. energy: -0.003 local terms energy: -157.793087 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -50.426 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: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -606.775841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.775841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.037658 (E_RNA) where: Base-Base interactions energy: -441.618 where: short stacking energy: -169.054 Base-Backbone interact. energy: -0.001 local terms energy: -165.418947 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -51.931 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: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -590.832408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.832408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.899564 (E_RNA) where: Base-Base interactions energy: -436.043 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.001 local terms energy: -154.855497 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -584.330899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.330899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.856700 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.001 local terms energy: -157.837325 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -541.965254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.965254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.745660 (E_RNA) where: Base-Base interactions energy: -398.475 where: short stacking energy: -142.689 Base-Backbone interact. energy: -0.216 local terms energy: -144.054354 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -38.993 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: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -537.793814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.793814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.851484 (E_RNA) where: Base-Base interactions energy: -404.781 where: short stacking energy: -145.734 Base-Backbone interact. energy: -1.251 local terms energy: -134.820001 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 3.058 (S_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: 198 Temperature: 1.200000 Total energy: -520.336400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.336400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.062907 (E_RNA) where: Base-Base interactions energy: -389.325 where: short stacking energy: -148.467 Base-Backbone interact. energy: 0.412 local terms energy: -135.717835 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -502.173405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.173405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.696854 (E_RNA) where: Base-Base interactions energy: -382.192 where: short stacking energy: -140.038 Base-Backbone interact. energy: -1.481 local terms energy: -119.544961 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -502.003081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.003081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.325359 (E_RNA) where: Base-Base interactions energy: -372.285 where: short stacking energy: -131.747 Base-Backbone interact. energy: -0.400 local terms energy: -130.640497 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -478.338524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.338524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.657352 (E_RNA) where: Base-Base interactions energy: -358.688 where: short stacking energy: -128.237 Base-Backbone interact. energy: 3.346 local terms energy: -128.315627 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 5.319 (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: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -604.838849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.838849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.279195 (E_RNA) where: Base-Base interactions energy: -444.751 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.001 local terms energy: -160.526457 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -600.029317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.029317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.104449 (E_RNA) where: Base-Base interactions energy: -440.573 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.041 local terms energy: -159.490330 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -602.317368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.317368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.553102 (E_RNA) where: Base-Base interactions energy: -438.113 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.000 local terms energy: -164.439865 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -589.346723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.346723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.613495 (E_RNA) where: Base-Base interactions energy: -434.516 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.084 local terms energy: -155.013616 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -544.059864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.059864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.340224 (E_RNA) where: Base-Base interactions energy: -414.085 where: short stacking energy: -147.604 Base-Backbone interact. energy: -1.057 local terms energy: -129.198780 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -530.477520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.477520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.106267 (E_RNA) where: Base-Base interactions energy: -387.373 where: short stacking energy: -138.768 Base-Backbone interact. energy: 0.077 local terms energy: -144.152955 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -529.377536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.377536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.498552 (E_RNA) where: Base-Base interactions energy: -393.418 where: short stacking energy: -144.360 Base-Backbone interact. energy: 4.784 local terms energy: -140.864251 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -40.721 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: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -526.038025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.038025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.381773 (E_RNA) where: Base-Base interactions energy: -396.005 where: short stacking energy: -143.137 Base-Backbone interact. energy: -1.004 local terms energy: -130.372489 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -514.487031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.487031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.074908 (E_RNA) where: Base-Base interactions energy: -393.270 where: short stacking energy: -144.144 Base-Backbone interact. energy: -2.393 local terms energy: -125.468230 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.056 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -470.098997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.098997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.700497 (E_RNA) where: Base-Base interactions energy: -354.986 where: short stacking energy: -137.737 Base-Backbone interact. energy: -0.333 local terms energy: -121.381446 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -32.080 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -613.164226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.164226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.191280 (E_RNA) where: Base-Base interactions energy: -449.775 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.041 local terms energy: -163.374797 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -53.049 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: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -604.343698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.343698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.411636 (E_RNA) where: Base-Base interactions energy: -445.534 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.004 local terms energy: -158.873469 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -51.286 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: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -601.200310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.200310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.472796 (E_RNA) where: Base-Base interactions energy: -438.377 where: short stacking energy: -161.119 Base-Backbone interact. energy: -0.003 local terms energy: -163.092443 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -592.776634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.776634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.030566 (E_RNA) where: Base-Base interactions energy: -430.130 where: short stacking energy: -159.687 Base-Backbone interact. energy: -0.001 local terms energy: -162.899715 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -49.999 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: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -541.955926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.955926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.392029 (E_RNA) where: Base-Base interactions energy: -398.455 where: short stacking energy: -146.491 Base-Backbone interact. energy: -0.360 local terms energy: -144.003747 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -532.464078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.464078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.149384 (E_RNA) where: Base-Base interactions energy: -409.540 where: short stacking energy: -144.050 Base-Backbone interact. energy: 0.880 local terms energy: -124.488722 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -12.829 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -527.468029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.468029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.814182 (E_RNA) where: Base-Base interactions energy: -388.789 where: short stacking energy: -145.715 Base-Backbone interact. energy: 0.057 local terms energy: -142.082280 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 3.346 (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: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -531.273709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.273709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.907611 (E_RNA) where: Base-Base interactions energy: -406.102 where: short stacking energy: -142.409 Base-Backbone interact. energy: 3.118 local terms energy: -128.923226 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -38.796 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: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -518.763365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.763365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.900166 (E_RNA) where: Base-Base interactions energy: -387.951 where: short stacking energy: -143.251 Base-Backbone interact. energy: -1.275 local terms energy: -136.719967 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.045 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -501.091250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.091250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.688479 (E_RNA) where: Base-Base interactions energy: -367.744 where: short stacking energy: -131.942 Base-Backbone interact. energy: 0.127 local terms energy: -135.071623 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -610.669880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.669880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.794568 (E_RNA) where: Base-Base interactions energy: -442.417 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.000 local terms energy: -168.377098 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -49.783 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: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -612.261744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.261744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.364967 (E_RNA) where: Base-Base interactions energy: -439.164 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.082 local terms energy: -173.119664 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -604.522828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.522828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.708036 (E_RNA) where: Base-Base interactions energy: -436.574 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.005 local terms energy: -168.129659 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -597.737186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.737186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.884456 (E_RNA) where: Base-Base interactions energy: -433.090 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.001 local terms energy: -164.792820 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -545.461466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.461466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.659340 (E_RNA) where: Base-Base interactions energy: -407.217 where: short stacking energy: -149.159 Base-Backbone interact. energy: -0.853 local terms energy: -138.664018 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -535.183690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.183690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.320784 (E_RNA) where: Base-Base interactions energy: -388.078 where: short stacking energy: -143.078 Base-Backbone interact. energy: -0.385 local terms energy: -147.858205 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -542.482366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.482366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.056110 (E_RNA) where: Base-Base interactions energy: -405.121 where: short stacking energy: -144.979 Base-Backbone interact. energy: 1.100 local terms energy: -139.034892 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -515.733303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.733303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.083525 (E_RNA) where: Base-Base interactions energy: -386.613 where: short stacking energy: -142.188 Base-Backbone interact. energy: 0.530 local terms energy: -129.999801 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -503.113561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.113561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.144582 (E_RNA) where: Base-Base interactions energy: -365.863 where: short stacking energy: -130.360 Base-Backbone interact. energy: 0.376 local terms energy: -141.658234 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -491.186716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.186716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.827962 (E_RNA) where: Base-Base interactions energy: -365.699 where: short stacking energy: -134.464 Base-Backbone interact. energy: 0.868 local terms energy: -130.996594 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -38.916 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: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -609.397561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.397561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.490714 (E_RNA) where: Base-Base interactions energy: -451.999 where: short stacking energy: -171.161 Base-Backbone interact. energy: -0.043 local terms energy: -157.448932 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -49.761 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: 202 Temperature: 0.950000 Total energy: -608.632008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.632008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.250737 (E_RNA) where: Base-Base interactions energy: -447.813 where: short stacking energy: -174.938 Base-Backbone interact. energy: -0.004 local terms energy: -161.433912 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -599.974004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.974004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.281068 (E_RNA) where: Base-Base interactions energy: -435.437 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.394 local terms energy: -164.450332 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -51.331 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: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -589.449886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.449886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.778195 (E_RNA) where: Base-Base interactions energy: -433.899 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.029 local terms energy: -155.850222 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -51.164 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: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -554.460126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.460126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.543642 (E_RNA) where: Base-Base interactions energy: -414.446 where: short stacking energy: -149.913 Base-Backbone interact. energy: -0.063 local terms energy: -140.034970 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -42.496 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: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -532.535202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.535202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.537872 (E_RNA) where: Base-Base interactions energy: -401.570 where: short stacking energy: -147.374 Base-Backbone interact. energy: 0.518 local terms energy: -132.967982 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -512.935275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.935275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.801087 (E_RNA) where: Base-Base interactions energy: -385.582 where: short stacking energy: -139.678 Base-Backbone interact. energy: -1.120 local terms energy: -129.469492 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -523.873118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.873118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.632881 (E_RNA) where: Base-Base interactions energy: -386.078 where: short stacking energy: -144.020 Base-Backbone interact. energy: -1.336 local terms energy: -138.219202 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -39.194 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: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -523.269258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.269258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.833509 (E_RNA) where: Base-Base interactions energy: -389.161 where: short stacking energy: -143.155 Base-Backbone interact. energy: 1.398 local terms energy: -136.071082 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -510.774267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.774267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.792196 (E_RNA) where: Base-Base interactions energy: -386.331 where: short stacking energy: -137.581 Base-Backbone interact. energy: 0.554 local terms energy: -126.015299 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -605.238553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.238553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.738754 (E_RNA) where: Base-Base interactions energy: -441.826 where: short stacking energy: -169.653 Base-Backbone interact. energy: -0.007 local terms energy: -163.905706 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -601.947751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.947751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.404847 (E_RNA) where: Base-Base interactions energy: -442.117 where: short stacking energy: -170.834 Base-Backbone interact. energy: -0.001 local terms energy: -160.286462 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -49.214 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: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -597.049203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.049203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.222854 (E_RNA) where: Base-Base interactions energy: -441.653 where: short stacking energy: -172.154 Base-Backbone interact. energy: -0.002 local terms energy: -155.567794 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -541.307420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.307420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.089558 (E_RNA) where: Base-Base interactions energy: -396.117 where: short stacking energy: -140.185 Base-Backbone interact. energy: -0.571 local terms energy: -145.401056 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -583.425464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.425464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.265876 (E_RNA) where: Base-Base interactions energy: -428.516 where: short stacking energy: -169.133 Base-Backbone interact. energy: -0.001 local terms energy: -155.749317 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -48.035 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: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -524.406358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.406358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.368975 (E_RNA) where: Base-Base interactions energy: -386.881 where: short stacking energy: -144.119 Base-Backbone interact. energy: 0.433 local terms energy: -141.108207 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -515.746748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.746748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.938014 (E_RNA) where: Base-Base interactions energy: -384.551 where: short stacking energy: -139.119 Base-Backbone interact. energy: -0.037 local terms energy: -136.015594 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 4.191 (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: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -492.987283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.987283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.996330 (E_RNA) where: Base-Base interactions energy: -367.382 where: short stacking energy: -132.458 Base-Backbone interact. energy: 1.078 local terms energy: -130.692957 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -500.752501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.752501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.481998 (E_RNA) where: Base-Base interactions energy: -374.698 where: short stacking energy: -135.121 Base-Backbone interact. energy: 2.696 local terms energy: -131.480000 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -485.485149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.485149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.923963 (E_RNA) where: Base-Base interactions energy: -368.503 where: short stacking energy: -129.345 Base-Backbone interact. energy: 0.049 local terms energy: -118.469586 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -607.079110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.079110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.236268 (E_RNA) where: Base-Base interactions energy: -437.014 where: short stacking energy: -169.191 Base-Backbone interact. energy: -0.321 local terms energy: -169.901406 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -601.385831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.385831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.590322 (E_RNA) where: Base-Base interactions energy: -435.069 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.001 local terms energy: -166.520148 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -52.515 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: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -596.875693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.875693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.139003 (E_RNA) where: Base-Base interactions energy: -439.880 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.171 local terms energy: -157.087602 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -552.652982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.652982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.210527 (E_RNA) where: Base-Base interactions energy: -408.202 where: short stacking energy: -148.195 Base-Backbone interact. energy: 0.905 local terms energy: -145.913806 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -40.327 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: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -592.447017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.447017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.513340 (E_RNA) where: Base-Base interactions energy: -434.709 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.006 local terms energy: -157.798580 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -526.907725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.907725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.513726 (E_RNA) where: Base-Base interactions energy: -387.303 where: short stacking energy: -141.814 Base-Backbone interact. energy: -0.295 local terms energy: -147.225524 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -521.210482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.210482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.712465 (E_RNA) where: Base-Base interactions energy: -386.716 where: short stacking energy: -140.018 Base-Backbone interact. energy: 0.245 local terms energy: -135.240664 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -37.607 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: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -505.549121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.549121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.246747 (E_RNA) where: Base-Base interactions energy: -378.634 where: short stacking energy: -131.808 Base-Backbone interact. energy: 0.856 local terms energy: -130.736326 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -524.028988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.028988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.817557 (E_RNA) where: Base-Base interactions energy: -405.193 where: short stacking energy: -147.253 Base-Backbone interact. energy: 0.983 local terms energy: -120.607752 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -498.060460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.060460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.342739 (E_RNA) where: Base-Base interactions energy: -377.587 where: short stacking energy: -135.035 Base-Backbone interact. energy: -1.151 local terms energy: -120.604516 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -33.627 Dist. restrs. and SS energy: 1.282 (S_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: 205 Temperature: 0.900000 Total energy: -609.846283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.846283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.163253 (E_RNA) where: Base-Base interactions energy: -444.648 where: short stacking energy: -173.751 Base-Backbone interact. energy: -0.156 local terms energy: -165.358300 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -601.768013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.768013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.892607 (E_RNA) where: Base-Base interactions energy: -440.824 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.000 local terms energy: -161.068566 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -49.165 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: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -597.424578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.424578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.603248 (E_RNA) where: Base-Base interactions energy: -446.351 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.002 local terms energy: -151.250319 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -584.656396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.656396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.083649 (E_RNA) where: Base-Base interactions energy: -429.899 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.001 local terms energy: -155.183910 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -48.096 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: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -536.428655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.428655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.717075 (E_RNA) where: Base-Base interactions energy: -395.761 where: short stacking energy: -139.262 Base-Backbone interact. energy: 0.947 local terms energy: -141.903725 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -526.946135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.946135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.042371 (E_RNA) where: Base-Base interactions energy: -392.919 where: short stacking energy: -140.567 Base-Backbone interact. energy: -0.191 local terms energy: -133.932733 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -517.651026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.651026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.666615 (E_RNA) where: Base-Base interactions energy: -387.760 where: short stacking energy: -150.299 Base-Backbone interact. energy: 2.430 local terms energy: -133.857102 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -537.108377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.108377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.865956 (E_RNA) where: Base-Base interactions energy: -397.773 where: short stacking energy: -141.719 Base-Backbone interact. energy: 1.230 local terms energy: -141.323562 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -471.233360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.233360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.688678 (E_RNA) where: Base-Base interactions energy: -369.847 where: short stacking energy: -133.493 Base-Backbone interact. energy: 6.404 local terms energy: -110.020378 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -455.713839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.713839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.721672 (E_RNA) where: Base-Base interactions energy: -340.552 where: short stacking energy: -123.024 Base-Backbone interact. energy: 1.144 local terms energy: -123.314174 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -607.846809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.846809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.470122 (E_RNA) where: Base-Base interactions energy: -440.928 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.127 local terms energy: -167.415643 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -49.871 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: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -603.861982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.861982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.585575 (E_RNA) where: Base-Base interactions energy: -434.579 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.002 local terms energy: -170.004856 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -597.184157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.184157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.236088 (E_RNA) where: Base-Base interactions energy: -441.583 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.020 local terms energy: -155.633224 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -587.254412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.254412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.605967 (E_RNA) where: Base-Base interactions energy: -427.806 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.575 local terms energy: -159.277493 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -541.290473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.290473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.181991 (E_RNA) where: Base-Base interactions energy: -403.720 where: short stacking energy: -148.912 Base-Backbone interact. energy: 1.802 local terms energy: -140.264332 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -533.343241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.343241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.254177 (E_RNA) where: Base-Base interactions energy: -393.381 where: short stacking energy: -138.500 Base-Backbone interact. energy: -1.458 local terms energy: -139.415431 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -526.490049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.490049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.059495 (E_RNA) where: Base-Base interactions energy: -382.934 where: short stacking energy: -138.535 Base-Backbone interact. energy: 1.898 local terms energy: -146.023060 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -517.148480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.148480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.432931 (E_RNA) where: Base-Base interactions energy: -383.803 where: short stacking energy: -140.122 Base-Backbone interact. energy: 0.424 local terms energy: -135.539664 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -485.788523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.788523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.291633 (E_RNA) where: Base-Base interactions energy: -366.592 where: short stacking energy: -134.636 Base-Backbone interact. energy: -0.357 local terms energy: -121.343026 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -12.555 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -519.350473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.350473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.590400 (E_RNA) where: Base-Base interactions energy: -395.927 where: short stacking energy: -147.787 Base-Backbone interact. energy: -1.103 local terms energy: -123.559844 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -611.137069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.137069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.212086 (E_RNA) where: Base-Base interactions energy: -448.012 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.001 local terms energy: -163.198973 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -595.580836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.580836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.958830 (E_RNA) where: Base-Base interactions energy: -433.613 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.001 local terms energy: -162.345417 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -601.152384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.152384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.540812 (E_RNA) where: Base-Base interactions energy: -441.279 where: short stacking energy: -168.794 Base-Backbone interact. energy: -0.047 local terms energy: -160.215106 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -558.729943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.729943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.073339 (E_RNA) where: Base-Base interactions energy: -405.059 where: short stacking energy: -150.285 Base-Backbone interact. energy: 0.408 local terms energy: -154.422455 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -586.777649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.777649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.584983 (E_RNA) where: Base-Base interactions energy: -425.758 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.000 local terms energy: -161.827005 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -533.937438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.937438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.354791 (E_RNA) where: Base-Base interactions energy: -393.011 where: short stacking energy: -146.740 Base-Backbone interact. energy: 0.944 local terms energy: -142.287811 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -534.461183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.461183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.594185 (E_RNA) where: Base-Base interactions energy: -401.197 where: short stacking energy: -143.874 Base-Backbone interact. energy: -1.066 local terms energy: -133.330578 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -516.945476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.945476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.781419 (E_RNA) where: Base-Base interactions energy: -381.400 where: short stacking energy: -140.690 Base-Backbone interact. energy: 1.086 local terms energy: -142.089479 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.623 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -503.864354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.864354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.773121 (E_RNA) where: Base-Base interactions energy: -372.689 where: short stacking energy: -141.924 Base-Backbone interact. energy: 0.955 local terms energy: -134.039157 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -40.965 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: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -497.650053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.650053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.600650 (E_RNA) where: Base-Base interactions energy: -382.478 where: short stacking energy: -136.196 Base-Backbone interact. energy: 1.948 local terms energy: -118.070130 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -39.977 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: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -610.066506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.066506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.155101 (E_RNA) where: Base-Base interactions energy: -445.204 where: short stacking energy: -172.730 Base-Backbone interact. energy: -0.001 local terms energy: -164.950314 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -599.209170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.209170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.390789 (E_RNA) where: Base-Base interactions energy: -435.216 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.000 local terms energy: -164.174828 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -49.074 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: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -590.070529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.070529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.382954 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.005 local terms energy: -151.875644 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -50.294 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: -551.454215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.454215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.084837 (E_RNA) where: Base-Base interactions energy: -407.380 where: short stacking energy: -148.752 Base-Backbone interact. energy: 2.229 local terms energy: -146.934043 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -38.959 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: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -601.739896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.739896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.962531 (E_RNA) where: Base-Base interactions energy: -437.343 where: short stacking energy: -173.305 Base-Backbone interact. energy: -0.002 local terms energy: -164.617576 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -518.518307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.518307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.743941 (E_RNA) where: Base-Base interactions energy: -387.272 where: short stacking energy: -136.910 Base-Backbone interact. energy: 1.589 local terms energy: -134.060939 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -528.724561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.724561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.679053 (E_RNA) where: Base-Base interactions energy: -408.424 where: short stacking energy: -145.672 Base-Backbone interact. energy: -1.159 local terms energy: -120.095433 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -39.122 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: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -504.748391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.748391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.159352 (E_RNA) where: Base-Base interactions energy: -367.574 where: short stacking energy: -131.302 Base-Backbone interact. energy: -0.910 local terms energy: -139.713797 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -502.742856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.742856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.484868 (E_RNA) where: Base-Base interactions energy: -384.564 where: short stacking energy: -135.895 Base-Backbone interact. energy: 1.334 local terms energy: -120.254847 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -36.035 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: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -502.305761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.305761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.345828 (E_RNA) where: Base-Base interactions energy: -374.102 where: short stacking energy: -139.814 Base-Backbone interact. energy: -1.340 local terms energy: -133.903725 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 7.040 (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: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -608.139660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.139660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.350051 (E_RNA) where: Base-Base interactions energy: -442.634 where: short stacking energy: -171.533 Base-Backbone interact. energy: -0.239 local terms energy: -165.934769 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -595.671498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.671498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.903185 (E_RNA) where: Base-Base interactions energy: -439.678 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.042 local terms energy: -156.183328 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -596.873293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.873293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.072408 (E_RNA) where: Base-Base interactions energy: -441.563 where: short stacking energy: -168.291 Base-Backbone interact. energy: -0.123 local terms energy: -155.386990 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -48.464 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: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -592.986667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.986667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.193109 (E_RNA) where: Base-Base interactions energy: -437.085 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.211 local terms energy: -155.897536 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -544.520495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.520495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.126305 (E_RNA) where: Base-Base interactions energy: -408.363 where: short stacking energy: -145.175 Base-Backbone interact. energy: -0.185 local terms energy: -136.578911 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -40.775 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: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -541.119979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.119979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.828542 (E_RNA) where: Base-Base interactions energy: -403.048 where: short stacking energy: -149.322 Base-Backbone interact. energy: -0.471 local terms energy: -138.309886 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -525.540433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.540433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.136408 (E_RNA) where: Base-Base interactions energy: -399.786 where: short stacking energy: -147.193 Base-Backbone interact. energy: 3.420 local terms energy: -129.770606 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -521.053060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.053060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.295804 (E_RNA) where: Base-Base interactions energy: -395.347 where: short stacking energy: -145.016 Base-Backbone interact. energy: 0.867 local terms energy: -128.786794 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -484.615460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.615460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.787578 (E_RNA) where: Base-Base interactions energy: -360.271 where: short stacking energy: -136.940 Base-Backbone interact. energy: -1.782 local terms energy: -128.414352 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -496.456117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.456117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.044516 (E_RNA) where: Base-Base interactions energy: -376.028 where: short stacking energy: -134.011 Base-Backbone interact. energy: 3.028 local terms energy: -124.043840 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -606.684370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.684370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.712087 (E_RNA) where: Base-Base interactions energy: -442.838 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.002 local terms energy: -163.871863 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -51.631 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: 210 Temperature: 0.950000 Total energy: -596.480235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.480235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.818133 (E_RNA) where: Base-Base interactions energy: -445.766 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.001 local terms energy: -151.051178 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -601.991750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.991750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.196313 (E_RNA) where: Base-Base interactions energy: -451.121 where: short stacking energy: -170.797 Base-Backbone interact. energy: -0.001 local terms energy: -151.074218 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -598.959763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.959763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.354516 (E_RNA) where: Base-Base interactions energy: -436.612 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.001 local terms energy: -162.742176 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -546.816622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.816622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.176366 (E_RNA) where: Base-Base interactions energy: -400.415 where: short stacking energy: -149.820 Base-Backbone interact. energy: 1.939 local terms energy: -148.700817 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -530.592940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.592940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.809733 (E_RNA) where: Base-Base interactions energy: -395.557 where: short stacking energy: -145.093 Base-Backbone interact. energy: 3.103 local terms energy: -139.355924 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -540.972827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.972827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.662909 (E_RNA) where: Base-Base interactions energy: -398.860 where: short stacking energy: -144.506 Base-Backbone interact. energy: 0.464 local terms energy: -143.267495 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -38.398 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: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -507.582536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.582536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.969486 (E_RNA) where: Base-Base interactions energy: -376.088 where: short stacking energy: -136.254 Base-Backbone interact. energy: 2.560 local terms energy: -134.441391 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -38.172 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: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -503.117490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.117490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.996855 (E_RNA) where: Base-Base interactions energy: -378.229 where: short stacking energy: -134.067 Base-Backbone interact. energy: 2.274 local terms energy: -130.041468 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -510.059666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.059666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.658893 (E_RNA) where: Base-Base interactions energy: -380.379 where: short stacking energy: -137.769 Base-Backbone interact. energy: 0.515 local terms energy: -131.704601 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -604.722472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.722472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.940824 (E_RNA) where: Base-Base interactions energy: -443.836 where: short stacking energy: -172.759 Base-Backbone interact. energy: -0.035 local terms energy: -161.070263 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -599.992637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.992637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.290870 (E_RNA) where: Base-Base interactions energy: -438.719 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.000 local terms energy: -161.571159 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -595.999960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.999960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.536727 (E_RNA) where: Base-Base interactions energy: -431.928 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.002 local terms energy: -164.606711 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -584.498772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.498772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.928935 (E_RNA) where: Base-Base interactions energy: -437.120 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.000 local terms energy: -147.807979 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -554.888139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.888139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.513827 (E_RNA) where: Base-Base interactions energy: -414.904 where: short stacking energy: -155.730 Base-Backbone interact. energy: 3.284 local terms energy: -143.894057 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -550.214496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.214496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.009641 (E_RNA) where: Base-Base interactions energy: -404.825 where: short stacking energy: -148.264 Base-Backbone interact. energy: -0.628 local terms energy: -145.556399 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -527.500406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.500406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.123683 (E_RNA) where: Base-Base interactions energy: -388.449 where: short stacking energy: -144.025 Base-Backbone interact. energy: 2.093 local terms energy: -141.768556 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -38.726 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: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -518.846328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.846328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.925989 (E_RNA) where: Base-Base interactions energy: -391.068 where: short stacking energy: -135.832 Base-Backbone interact. energy: -1.251 local terms energy: -127.606429 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -499.969364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.969364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.269145 (E_RNA) where: Base-Base interactions energy: -361.618 where: short stacking energy: -131.832 Base-Backbone interact. energy: -1.877 local terms energy: -137.774963 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -495.573467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.573467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.153709 (E_RNA) where: Base-Base interactions energy: -366.551 where: short stacking energy: -137.178 Base-Backbone interact. energy: 0.299 local terms energy: -132.379041 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -602.748694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.748694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.812816 (E_RNA) where: Base-Base interactions energy: -442.137 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.012 local terms energy: -161.065753 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -605.655889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.655889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.231727 (E_RNA) where: Base-Base interactions energy: -444.935 where: short stacking energy: -175.255 Base-Backbone interact. energy: -0.005 local terms energy: -161.291308 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -598.919029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.919029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.305951 (E_RNA) where: Base-Base interactions energy: -438.021 where: short stacking energy: -171.263 Base-Backbone interact. energy: -0.001 local terms energy: -161.283672 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -49.136 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: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -598.307516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.307516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.388288 (E_RNA) where: Base-Base interactions energy: -437.505 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.064 local terms energy: -160.818571 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -555.486705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.486705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.083369 (E_RNA) where: Base-Base interactions energy: -411.647 where: short stacking energy: -147.997 Base-Backbone interact. energy: -0.673 local terms energy: -143.763575 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -42.305 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: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -541.472608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.472608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.021297 (E_RNA) where: Base-Base interactions energy: -408.939 where: short stacking energy: -151.202 Base-Backbone interact. energy: 0.007 local terms energy: -133.088784 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -40.421 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: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -548.203570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.203570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.437607 (E_RNA) where: Base-Base interactions energy: -403.614 where: short stacking energy: -147.560 Base-Backbone interact. energy: -1.178 local terms energy: -143.645661 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -525.529669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.529669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.603309 (E_RNA) where: Base-Base interactions energy: -385.647 where: short stacking energy: -134.029 Base-Backbone interact. energy: -0.186 local terms energy: -141.769657 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -495.470953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.470953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.504114 (E_RNA) where: Base-Base interactions energy: -376.208 where: short stacking energy: -132.208 Base-Backbone interact. energy: 2.641 local terms energy: -126.183969 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -496.245325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.245325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.681596 (E_RNA) where: Base-Base interactions energy: -361.872 where: short stacking energy: -127.210 Base-Backbone interact. energy: -1.098 local terms energy: -134.711915 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -604.826555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.826555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.157044 (E_RNA) where: Base-Base interactions energy: -443.546 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.001 local terms energy: -162.801065 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -601.220860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.220860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.528364 (E_RNA) where: Base-Base interactions energy: -442.076 where: short stacking energy: -172.534 Base-Backbone interact. energy: -0.039 local terms energy: -159.412819 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -607.352936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.352936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.501882 (E_RNA) where: Base-Base interactions energy: -449.211 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.000 local terms energy: -158.290699 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -590.167534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.167534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.324041 (E_RNA) where: Base-Base interactions energy: -434.037 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.240 local terms energy: -156.046562 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -50.374 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: 213 Temperature: 1.100000 Total energy: -553.460364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.460364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.528279 (E_RNA) where: Base-Base interactions energy: -413.748 where: short stacking energy: -156.470 Base-Backbone interact. energy: -0.720 local terms energy: -140.060639 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -40.575 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: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -531.218911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.218911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.857081 (E_RNA) where: Base-Base interactions energy: -396.405 where: short stacking energy: -140.229 Base-Backbone interact. energy: -0.659 local terms energy: -134.792120 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -519.369472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.369472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.657121 (E_RNA) where: Base-Base interactions energy: -390.253 where: short stacking energy: -141.007 Base-Backbone interact. energy: 1.749 local terms energy: -131.152756 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -524.768317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.768317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.071133 (E_RNA) where: Base-Base interactions energy: -385.936 where: short stacking energy: -136.674 Base-Backbone interact. energy: 2.279 local terms energy: -141.414492 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -495.585018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.585018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.848088 (E_RNA) where: Base-Base interactions energy: -376.638 where: short stacking energy: -142.094 Base-Backbone interact. energy: -1.608 local terms energy: -120.602600 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -469.757882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.757882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.705790 (E_RNA) where: Base-Base interactions energy: -347.197 where: short stacking energy: -125.622 Base-Backbone interact. energy: 0.040 local terms energy: -124.549101 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 1.948 (S_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: -610.752016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.752016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.978867 (E_RNA) where: Base-Base interactions energy: -449.055 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.122 local terms energy: -161.801907 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -601.918451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.918451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.196921 (E_RNA) where: Base-Base interactions energy: -436.802 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.006 local terms energy: -165.388996 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.519 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: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -596.073956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.073956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.293699 (E_RNA) where: Base-Base interactions energy: -438.091 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.160 local terms energy: -158.042671 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -51.403 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: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -596.549960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.549960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.685363 (E_RNA) where: Base-Base interactions energy: -436.921 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.005 local terms energy: -159.760103 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -48.879 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: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -547.949017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.949017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.145355 (E_RNA) where: Base-Base interactions energy: -399.054 where: short stacking energy: -146.492 Base-Backbone interact. energy: 0.796 local terms energy: -150.888155 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -547.101101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.101101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.578102 (E_RNA) where: Base-Base interactions energy: -403.219 where: short stacking energy: -147.701 Base-Backbone interact. energy: -0.693 local terms energy: -143.666112 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -530.017731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.017731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.490647 (E_RNA) where: Base-Base interactions energy: -397.844 where: short stacking energy: -137.813 Base-Backbone interact. energy: 4.088 local terms energy: -136.734817 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -517.054664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.054664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.921805 (E_RNA) where: Base-Base interactions energy: -383.368 where: short stacking energy: -136.514 Base-Backbone interact. energy: -0.092 local terms energy: -134.461952 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -484.444074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.444074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.362876 (E_RNA) where: Base-Base interactions energy: -366.752 where: short stacking energy: -124.371 Base-Backbone interact. energy: -1.120 local terms energy: -117.490458 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -490.528574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.528574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.402991 (E_RNA) where: Base-Base interactions energy: -366.804 where: short stacking energy: -125.611 Base-Backbone interact. energy: 1.280 local terms energy: -125.879115 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -605.376458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.376458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.613856 (E_RNA) where: Base-Base interactions energy: -440.457 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.000 local terms energy: -165.156365 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -595.798849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.798849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.128378 (E_RNA) where: Base-Base interactions energy: -443.746 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.001 local terms energy: -152.380935 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -47.896 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: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -596.213728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.213728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.321140 (E_RNA) where: Base-Base interactions energy: -440.951 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.600 local terms energy: -154.770734 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -48.382 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: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -588.242336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.242336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.480049 (E_RNA) where: Base-Base interactions energy: -429.699 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.157 local terms energy: -158.624347 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -543.602699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.602699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.046491 (E_RNA) where: Base-Base interactions energy: -394.685 where: short stacking energy: -140.839 Base-Backbone interact. energy: -2.197 local terms energy: -150.165003 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 3.444 (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: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -541.032449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.032449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.397026 (E_RNA) where: Base-Base interactions energy: -402.957 where: short stacking energy: -145.358 Base-Backbone interact. energy: 2.149 local terms energy: -142.589119 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -521.383850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.383850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.233478 (E_RNA) where: Base-Base interactions energy: -389.359 where: short stacking energy: -136.678 Base-Backbone interact. energy: -0.675 local terms energy: -134.199753 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -38.552 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: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -518.611634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.611634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.430761 (E_RNA) where: Base-Base interactions energy: -372.648 where: short stacking energy: -133.111 Base-Backbone interact. energy: 1.034 local terms energy: -147.817480 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -487.305943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.305943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.560584 (E_RNA) where: Base-Base interactions energy: -376.241 where: short stacking energy: -130.383 Base-Backbone interact. energy: 2.217 local terms energy: -114.536863 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -488.583861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.583861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.334099 (E_RNA) where: Base-Base interactions energy: -370.560 where: short stacking energy: -131.327 Base-Backbone interact. energy: -0.142 local terms energy: -119.632091 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -612.651227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.651227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.688465 (E_RNA) where: Base-Base interactions energy: -445.266 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.241 local terms energy: -167.182016 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -606.765340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.765340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.971055 (E_RNA) where: Base-Base interactions energy: -450.991 where: short stacking energy: -174.849 Base-Backbone interact. energy: -0.001 local terms energy: -155.979728 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -49.237 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: 216 Temperature: 1.000000 Total energy: -598.690201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.690201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.809818 (E_RNA) where: Base-Base interactions energy: -433.857 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.001 local terms energy: -164.951975 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -49.889 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: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -585.622307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.622307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.916940 (E_RNA) where: Base-Base interactions energy: -420.522 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.002 local terms energy: -165.392762 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -532.629007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.629007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.117881 (E_RNA) where: Base-Base interactions energy: -388.531 where: short stacking energy: -139.682 Base-Backbone interact. energy: -0.208 local terms energy: -144.378254 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -40.404 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: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -526.830255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.830255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.110369 (E_RNA) where: Base-Base interactions energy: -393.046 where: short stacking energy: -145.541 Base-Backbone interact. energy: -0.740 local terms energy: -134.325241 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -514.055136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.055136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.214026 (E_RNA) where: Base-Base interactions energy: -387.385 where: short stacking energy: -140.929 Base-Backbone interact. energy: 0.713 local terms energy: -128.541546 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -529.672328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.672328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.983665 (E_RNA) where: Base-Base interactions energy: -394.296 where: short stacking energy: -146.508 Base-Backbone interact. energy: 5.355 local terms energy: -144.043006 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -492.617327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.617327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.940099 (E_RNA) where: Base-Base interactions energy: -366.034 where: short stacking energy: -132.815 Base-Backbone interact. energy: 6.060 local terms energy: -134.966498 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -485.297801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.297801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.596033 (E_RNA) where: Base-Base interactions energy: -357.733 where: short stacking energy: -127.673 Base-Backbone interact. energy: -0.224 local terms energy: -128.639212 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -39.150 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: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -608.916209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.916209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.116251 (E_RNA) where: Base-Base interactions energy: -445.134 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.001 local terms energy: -163.981279 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -49.743 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: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -602.692384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.692384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.793965 (E_RNA) where: Base-Base interactions energy: -437.270 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.468 local terms energy: -165.056060 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -595.947639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.947639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.345804 (E_RNA) where: Base-Base interactions energy: -437.253 where: short stacking energy: -172.926 Base-Backbone interact. energy: -0.003 local terms energy: -159.089050 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -551.497056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.497056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.204445 (E_RNA) where: Base-Base interactions energy: -404.526 where: short stacking energy: -145.684 Base-Backbone interact. energy: -1.433 local terms energy: -146.245690 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -43.751 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: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -582.056958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.056958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.220640 (E_RNA) where: Base-Base interactions energy: -426.183 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.000 local terms energy: -156.037392 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -48.181 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: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -521.488521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.488521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.453392 (E_RNA) where: Base-Base interactions energy: -374.738 where: short stacking energy: -134.270 Base-Backbone interact. energy: -0.910 local terms energy: -146.804759 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -529.599037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.599037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.844530 (E_RNA) where: Base-Base interactions energy: -400.175 where: short stacking energy: -143.399 Base-Backbone interact. energy: 1.099 local terms energy: -130.768890 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -34.613 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: 217 Temperature: 1.250000 Total energy: -512.731426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.731426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.571030 (E_RNA) where: Base-Base interactions energy: -401.053 where: short stacking energy: -144.807 Base-Backbone interact. energy: 3.984 local terms energy: -117.501952 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -497.760663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.760663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.717450 (E_RNA) where: Base-Base interactions energy: -375.985 where: short stacking energy: -132.296 Base-Backbone interact. energy: 1.316 local terms energy: -124.047831 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -36.789 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: 217 Temperature: 1.350000 Total energy: -477.289442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.289442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.467253 (E_RNA) where: Base-Base interactions energy: -357.051 where: short stacking energy: -140.338 Base-Backbone interact. energy: 1.084 local terms energy: -124.499796 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -610.447768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.447768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.891540 (E_RNA) where: Base-Base interactions energy: -443.237 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.000 local terms energy: -167.654192 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -599.151650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.151650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.287558 (E_RNA) where: Base-Base interactions energy: -445.750 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.043 local terms energy: -153.494479 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -49.751 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: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -561.981940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.981940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.511502 (E_RNA) where: Base-Base interactions energy: -408.514 where: short stacking energy: -154.208 Base-Backbone interact. energy: 1.821 local terms energy: -156.818450 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 1.530 (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: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -594.586073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.586073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.849994 (E_RNA) where: Base-Base interactions energy: -436.394 where: short stacking energy: -165.182 Base-Backbone interact. energy: -0.587 local terms energy: -158.728884 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -590.810584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.810584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.257375 (E_RNA) where: Base-Base interactions energy: -438.025 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.251 local terms energy: -152.982074 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -538.766973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.766973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.072556 (E_RNA) where: Base-Base interactions energy: -392.591 where: short stacking energy: -149.084 Base-Backbone interact. energy: -0.341 local terms energy: -147.140320 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -525.882440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.882440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.378688 (E_RNA) where: Base-Base interactions energy: -381.300 where: short stacking energy: -138.425 Base-Backbone interact. energy: -0.260 local terms energy: -144.818876 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -520.137002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.137002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.656459 (E_RNA) where: Base-Base interactions energy: -387.567 where: short stacking energy: -143.421 Base-Backbone interact. energy: 4.445 local terms energy: -137.534800 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -498.108011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.108011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.332696 (E_RNA) where: Base-Base interactions energy: -366.624 where: short stacking energy: -132.732 Base-Backbone interact. energy: -1.170 local terms energy: -132.671517 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -486.350091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.350091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.303045 (E_RNA) where: Base-Base interactions energy: -366.396 where: short stacking energy: -132.417 Base-Backbone interact. energy: 1.753 local terms energy: -125.660356 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -616.854369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.854369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.206435 (E_RNA) where: Base-Base interactions energy: -450.495 where: short stacking energy: -171.471 Base-Backbone interact. energy: -0.000 local terms energy: -166.710549 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -51.677 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: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -595.618410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.618410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.886185 (E_RNA) where: Base-Base interactions energy: -437.101 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.002 local terms energy: -158.783431 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -48.004 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: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -569.785247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.785247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.381414 (E_RNA) where: Base-Base interactions energy: -425.701 where: short stacking energy: -155.346 Base-Backbone interact. energy: 3.872 local terms energy: -148.552044 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -37.690 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: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -597.503346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.503346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.665844 (E_RNA) where: Base-Base interactions energy: -430.332 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.001 local terms energy: -167.332842 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -575.862911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.862911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.143373 (E_RNA) where: Base-Base interactions energy: -422.719 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.240 local terms energy: -153.184438 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -528.561151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.561151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.852439 (E_RNA) where: Base-Base interactions energy: -400.010 where: short stacking energy: -142.809 Base-Backbone interact. energy: -0.438 local terms energy: -129.404457 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -503.771357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.771357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.346771 (E_RNA) where: Base-Base interactions energy: -384.066 where: short stacking energy: -136.216 Base-Backbone interact. energy: 3.098 local terms energy: -124.378963 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -496.607015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.607015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.039349 (E_RNA) where: Base-Base interactions energy: -383.297 where: short stacking energy: -136.682 Base-Backbone interact. energy: -0.374 local terms energy: -117.738016 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -497.599361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.599361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.714732 (E_RNA) where: Base-Base interactions energy: -380.277 where: short stacking energy: -141.697 Base-Backbone interact. energy: 0.482 local terms energy: -118.919385 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -489.129096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.129096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.657043 (E_RNA) where: Base-Base interactions energy: -378.402 where: short stacking energy: -133.897 Base-Backbone interact. energy: 6.195 local terms energy: -117.450427 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -613.723836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.723836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.838219 (E_RNA) where: Base-Base interactions energy: -440.141 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.006 local terms energy: -173.690606 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -50.445 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: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -603.523577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.523577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.889470 (E_RNA) where: Base-Base interactions energy: -433.899 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.001 local terms energy: -169.990061 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -601.314378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.314378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.904177 (E_RNA) where: Base-Base interactions energy: -441.407 where: short stacking energy: -171.674 Base-Backbone interact. energy: -0.041 local terms energy: -160.456105 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -554.095023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.095023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.345527 (E_RNA) where: Base-Base interactions energy: -401.252 where: short stacking energy: -141.951 Base-Backbone interact. energy: -1.217 local terms energy: -153.876568 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -583.546904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.546904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.944531 (E_RNA) where: Base-Base interactions energy: -427.321 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.007 local terms energy: -156.615995 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -543.375598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.375598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.733819 (E_RNA) where: Base-Base interactions energy: -403.886 where: short stacking energy: -148.871 Base-Backbone interact. energy: 2.557 local terms energy: -142.405444 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -521.703836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.703836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.795264 (E_RNA) where: Base-Base interactions energy: -388.496 where: short stacking energy: -140.846 Base-Backbone interact. energy: -1.262 local terms energy: -133.037555 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -508.140516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.140516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.829298 (E_RNA) where: Base-Base interactions energy: -380.348 where: short stacking energy: -136.967 Base-Backbone interact. energy: 0.409 local terms energy: -129.891182 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 1.689 (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: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -496.300373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.300373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.917048 (E_RNA) where: Base-Base interactions energy: -363.043 where: short stacking energy: -136.397 Base-Backbone interact. energy: 0.030 local terms energy: -135.904095 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 2.617 (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: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -467.987156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.987156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.531319 (E_RNA) where: Base-Base interactions energy: -362.468 where: short stacking energy: -135.292 Base-Backbone interact. energy: 2.967 local terms energy: -113.030520 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -610.158350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.158350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.654536 (E_RNA) where: Base-Base interactions energy: -441.052 where: short stacking energy: -172.450 Base-Backbone interact. energy: -0.278 local terms energy: -169.324096 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -53.068 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -606.112939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.112939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.469435 (E_RNA) where: Base-Base interactions energy: -440.576 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.587 local terms energy: -165.306742 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -591.349529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.349529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.438131 (E_RNA) where: Base-Base interactions energy: -437.895 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.042 local terms energy: -153.501812 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -587.508470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.508470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.787433 (E_RNA) where: Base-Base interactions energy: -429.638 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.001 local terms energy: -158.148329 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -48.836 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: 221 Temperature: 1.100000 Total energy: -539.289422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.289422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.231075 (E_RNA) where: Base-Base interactions energy: -405.128 where: short stacking energy: -149.834 Base-Backbone interact. energy: -0.164 local terms energy: -135.938243 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 1.942 (S_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: 221 Temperature: 1.150000 Total energy: -556.887910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.887910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.352864 (E_RNA) where: Base-Base interactions energy: -408.717 where: short stacking energy: -153.805 Base-Backbone interact. energy: 1.775 local terms energy: -150.410952 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -514.584636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.584636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.697260 (E_RNA) where: Base-Base interactions energy: -379.954 where: short stacking energy: -130.452 Base-Backbone interact. energy: 2.074 local terms energy: -138.214501 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -501.075598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.075598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.134384 (E_RNA) where: Base-Base interactions energy: -367.902 where: short stacking energy: -136.403 Base-Backbone interact. energy: -0.326 local terms energy: -133.906321 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -40.684 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: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -485.526656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.526656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.406618 (E_RNA) where: Base-Base interactions energy: -367.958 where: short stacking energy: -133.826 Base-Backbone interact. energy: -0.938 local terms energy: -119.510331 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -500.883485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.883485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.735472 (E_RNA) where: Base-Base interactions energy: -371.418 where: short stacking energy: -133.441 Base-Backbone interact. energy: -0.148 local terms energy: -130.169303 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -39.823 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: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -612.082601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.082601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.382169 (E_RNA) where: Base-Base interactions energy: -441.248 where: short stacking energy: -169.686 Base-Backbone interact. energy: -0.000 local terms energy: -171.133842 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -605.479924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.479924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.697456 (E_RNA) where: Base-Base interactions energy: -443.307 where: short stacking energy: -172.937 Base-Backbone interact. energy: -0.003 local terms energy: -162.387404 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -585.700351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.700351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.985575 (E_RNA) where: Base-Base interactions energy: -426.053 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.001 local terms energy: -159.931294 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -586.943546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.943546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.334866 (E_RNA) where: Base-Base interactions energy: -433.505 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.001 local terms energy: -153.828608 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -551.832739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.832739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.620572 (E_RNA) where: Base-Base interactions energy: -402.566 where: short stacking energy: -152.333 Base-Backbone interact. energy: -0.415 local terms energy: -149.638911 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -41.551 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: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -534.863991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.863991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.090470 (E_RNA) where: Base-Base interactions energy: -389.084 where: short stacking energy: -138.857 Base-Backbone interact. energy: -0.506 local terms energy: -145.499822 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -36.395 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: 222 Temperature: 1.200000 Total energy: -517.462820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.462820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.521766 (E_RNA) where: Base-Base interactions energy: -380.767 where: short stacking energy: -138.288 Base-Backbone interact. energy: 0.011 local terms energy: -140.765558 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -494.064938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.064938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.876936 (E_RNA) where: Base-Base interactions energy: -370.237 where: short stacking energy: -132.861 Base-Backbone interact. energy: 0.460 local terms energy: -125.100243 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -491.960223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.960223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.411923 (E_RNA) where: Base-Base interactions energy: -367.310 where: short stacking energy: -131.773 Base-Backbone interact. energy: -0.132 local terms energy: -124.970182 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -36.717 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: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -475.109262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.109262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.384345 (E_RNA) where: Base-Base interactions energy: -356.777 where: short stacking energy: -131.375 Base-Backbone interact. energy: -0.689 local terms energy: -121.917627 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -616.208930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.208930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.315842 (E_RNA) where: Base-Base interactions energy: -449.177 where: short stacking energy: -175.072 Base-Backbone interact. energy: -0.000 local terms energy: -167.138507 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -49.387 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: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -604.497296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.497296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.995770 (E_RNA) where: Base-Base interactions energy: -448.783 where: short stacking energy: -176.092 Base-Backbone interact. energy: -0.001 local terms energy: -156.211968 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -594.040911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.040911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.193727 (E_RNA) where: Base-Base interactions energy: -436.394 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.001 local terms energy: -157.799238 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -49.525 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: 223 Temperature: 1.050000 Total energy: -587.477842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.477842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.075310 (E_RNA) where: Base-Base interactions energy: -425.889 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.001 local terms energy: -162.185360 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -552.152726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.152726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.656579 (E_RNA) where: Base-Base interactions energy: -409.171 where: short stacking energy: -149.459 Base-Backbone interact. energy: 3.912 local terms energy: -147.397641 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -540.819820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.819820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.274603 (E_RNA) where: Base-Base interactions energy: -401.295 where: short stacking energy: -149.889 Base-Backbone interact. energy: 1.321 local terms energy: -141.299852 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -524.024679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.024679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.683457 (E_RNA) where: Base-Base interactions energy: -395.932 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.893 local terms energy: -127.858223 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -514.260212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.260212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.219535 (E_RNA) where: Base-Base interactions energy: -382.351 where: short stacking energy: -137.277 Base-Backbone interact. energy: 1.447 local terms energy: -135.315646 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -501.451850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.451850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.991974 (E_RNA) where: Base-Base interactions energy: -385.916 where: short stacking energy: -136.293 Base-Backbone interact. energy: 7.826 local terms energy: -123.902112 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -38.639 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: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -471.405229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.405229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.211056 (E_RNA) where: Base-Base interactions energy: -359.388 where: short stacking energy: -132.100 Base-Backbone interact. energy: 3.018 local terms energy: -120.840963 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 5.806 (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: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -618.636420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.636420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.838000 (E_RNA) where: Base-Base interactions energy: -451.188 where: short stacking energy: -174.859 Base-Backbone interact. energy: -0.575 local terms energy: -167.074787 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -51.234 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: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -602.181866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.181866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.643522 (E_RNA) where: Base-Base interactions energy: -430.359 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.002 local terms energy: -172.282014 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -605.016649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.016649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.194158 (E_RNA) where: Base-Base interactions energy: -442.590 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.290 local terms energy: -162.314078 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -588.425337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.425337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.665659 (E_RNA) where: Base-Base interactions energy: -426.502 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.001 local terms energy: -162.162804 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -544.714220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.714220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.353675 (E_RNA) where: Base-Base interactions energy: -409.382 where: short stacking energy: -147.652 Base-Backbone interact. energy: -0.739 local terms energy: -135.232881 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -548.018592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.018592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.817844 (E_RNA) where: Base-Base interactions energy: -407.979 where: short stacking energy: -142.205 Base-Backbone interact. energy: 1.385 local terms energy: -142.224087 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -42.230 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: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -521.427854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.427854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.106414 (E_RNA) where: Base-Base interactions energy: -388.211 where: short stacking energy: -141.059 Base-Backbone interact. energy: 2.674 local terms energy: -136.570078 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -37.866 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: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -515.725554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.725554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.344099 (E_RNA) where: Base-Base interactions energy: -393.987 where: short stacking energy: -151.776 Base-Backbone interact. energy: 2.621 local terms energy: -124.977605 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -40.237 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: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -480.327011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.327011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.541184 (E_RNA) where: Base-Base interactions energy: -369.359 where: short stacking energy: -135.265 Base-Backbone interact. energy: 1.349 local terms energy: -119.531863 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 7.214 (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: 224 Temperature: 1.350000 Total energy: -486.129953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.129953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.485199 (E_RNA) where: Base-Base interactions energy: -365.507 where: short stacking energy: -132.347 Base-Backbone interact. energy: 4.392 local terms energy: -128.370112 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -613.759198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.759198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.805254 (E_RNA) where: Base-Base interactions energy: -445.704 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.157 local terms energy: -167.943837 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -605.110557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.110557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.420118 (E_RNA) where: Base-Base interactions energy: -441.228 where: short stacking energy: -170.650 Base-Backbone interact. energy: -0.213 local terms energy: -163.978624 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -589.961144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.961144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.227221 (E_RNA) where: Base-Base interactions energy: -431.742 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.042 local terms energy: -158.443776 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -49.603 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: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -599.115568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.115568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.535909 (E_RNA) where: Base-Base interactions energy: -436.751 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.169 local terms energy: -162.616368 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -550.587611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.587611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.077949 (E_RNA) where: Base-Base interactions energy: -405.426 where: short stacking energy: -147.308 Base-Backbone interact. energy: -0.031 local terms energy: -148.621041 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -38.728 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: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -551.775099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.775099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.118738 (E_RNA) where: Base-Base interactions energy: -409.192 where: short stacking energy: -144.801 Base-Backbone interact. energy: 2.279 local terms energy: -145.205077 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -537.704352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.704352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.998367 (E_RNA) where: Base-Base interactions energy: -399.153 where: short stacking energy: -143.470 Base-Backbone interact. energy: 3.792 local terms energy: -142.637765 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -43.461 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: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -531.059523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.059523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.865892 (E_RNA) where: Base-Base interactions energy: -395.812 where: short stacking energy: -146.950 Base-Backbone interact. energy: 2.469 local terms energy: -138.522918 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -40.995 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: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -499.013376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.013376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.802511 (E_RNA) where: Base-Base interactions energy: -390.060 where: short stacking energy: -139.167 Base-Backbone interact. energy: 1.005 local terms energy: -110.747724 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -482.312602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.312602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.013021 (E_RNA) where: Base-Base interactions energy: -361.246 where: short stacking energy: -130.143 Base-Backbone interact. energy: -0.330 local terms energy: -122.437199 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -609.811524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.811524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.019434 (E_RNA) where: Base-Base interactions energy: -448.573 where: short stacking energy: -172.238 Base-Backbone interact. energy: -0.001 local terms energy: -161.445827 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -608.956890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.956890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.520319 (E_RNA) where: Base-Base interactions energy: -445.152 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.123 local terms energy: -164.245784 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -597.134213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.134213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.347388 (E_RNA) where: Base-Base interactions energy: -443.254 where: short stacking energy: -168.164 Base-Backbone interact. energy: -0.004 local terms energy: -154.089857 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -581.206936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.206936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.437298 (E_RNA) where: Base-Base interactions energy: -427.339 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.049 local terms energy: -154.049405 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -551.321123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.321123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.992943 (E_RNA) where: Base-Base interactions energy: -404.820 where: short stacking energy: -152.152 Base-Backbone interact. energy: -0.770 local terms energy: -146.403662 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -41.225 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: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -521.413114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.413114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.136082 (E_RNA) where: Base-Base interactions energy: -381.295 where: short stacking energy: -145.420 Base-Backbone interact. energy: 0.089 local terms energy: -141.929859 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -522.478153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.478153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.951338 (E_RNA) where: Base-Base interactions energy: -385.793 where: short stacking energy: -139.509 Base-Backbone interact. energy: 2.191 local terms energy: -139.348773 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -535.008556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.008556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.530310 (E_RNA) where: Base-Base interactions energy: -407.514 where: short stacking energy: -147.953 Base-Backbone interact. energy: 2.942 local terms energy: -130.958443 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -493.519882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.519882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.815835 (E_RNA) where: Base-Base interactions energy: -374.376 where: short stacking energy: -140.250 Base-Backbone interact. energy: -0.909 local terms energy: -121.530861 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -35.927 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: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -473.542311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.542311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.814555 (E_RNA) where: Base-Base interactions energy: -346.503 where: short stacking energy: -128.713 Base-Backbone interact. energy: -0.949 local terms energy: -128.363003 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -612.787797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.787797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.261637 (E_RNA) where: Base-Base interactions energy: -446.844 where: short stacking energy: -172.962 Base-Backbone interact. energy: -0.212 local terms energy: -166.206086 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -603.049863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.049863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.094635 (E_RNA) where: Base-Base interactions energy: -438.039 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.244 local terms energy: -164.811090 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -597.370173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.370173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.598686 (E_RNA) where: Base-Base interactions energy: -434.088 where: short stacking energy: -166.271 Base-Backbone interact. energy: -0.007 local terms energy: -163.503753 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -49.513 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: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -587.052113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.052113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.509956 (E_RNA) where: Base-Base interactions energy: -429.931 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.001 local terms energy: -157.578107 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -539.750816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.750816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.082595 (E_RNA) where: Base-Base interactions energy: -394.514 where: short stacking energy: -152.198 Base-Backbone interact. energy: 0.450 local terms energy: -148.019179 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -44.307 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: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -526.304062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.304062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.070720 (E_RNA) where: Base-Base interactions energy: -387.266 where: short stacking energy: -140.667 Base-Backbone interact. energy: -2.145 local terms energy: -137.660161 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -526.100254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.100254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.525065 (E_RNA) where: Base-Base interactions energy: -389.737 where: short stacking energy: -138.254 Base-Backbone interact. energy: -0.269 local terms energy: -136.518748 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -533.891702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.891702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.702415 (E_RNA) where: Base-Base interactions energy: -399.242 where: short stacking energy: -147.350 Base-Backbone interact. energy: -0.704 local terms energy: -134.755901 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -40.062 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: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -522.900264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.900264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.698498 (E_RNA) where: Base-Base interactions energy: -386.364 where: short stacking energy: -144.191 Base-Backbone interact. energy: 2.083 local terms energy: -139.416802 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -476.620089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.620089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.853983 (E_RNA) where: Base-Base interactions energy: -362.116 where: short stacking energy: -130.651 Base-Backbone interact. energy: -0.229 local terms energy: -118.508511 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -607.047555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.047555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.288986 (E_RNA) where: Base-Base interactions energy: -443.610 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.174 local terms energy: -163.620268 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -610.808458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.808458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.030686 (E_RNA) where: Base-Base interactions energy: -444.103 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.001 local terms energy: -166.926352 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -48.406 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: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -597.340247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.340247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.570477 (E_RNA) where: Base-Base interactions energy: -438.966 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.001 local terms energy: -158.602851 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -48.768 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: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -589.895415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.895415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.262162 (E_RNA) where: Base-Base interactions energy: -433.954 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.000 local terms energy: -156.308148 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -541.488764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.488764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.234605 (E_RNA) where: Base-Base interactions energy: -400.960 where: short stacking energy: -139.929 Base-Backbone interact. energy: 0.718 local terms energy: -141.991842 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -40.103 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: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -540.797745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.797745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.598607 (E_RNA) where: Base-Base interactions energy: -400.750 where: short stacking energy: -139.654 Base-Backbone interact. energy: 2.486 local terms energy: -143.334469 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -532.665976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.665976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.008198 (E_RNA) where: Base-Base interactions energy: -413.679 where: short stacking energy: -155.500 Base-Backbone interact. energy: -1.031 local terms energy: -118.298783 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -36.726 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: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -531.488037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.488037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.785775 (E_RNA) where: Base-Base interactions energy: -385.727 where: short stacking energy: -134.729 Base-Backbone interact. energy: 1.325 local terms energy: -147.383892 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -483.235072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.235072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.549866 (E_RNA) where: Base-Base interactions energy: -369.116 where: short stacking energy: -130.665 Base-Backbone interact. energy: -0.207 local terms energy: -116.226184 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 2.315 (S_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: 228 Temperature: 1.350000 Total energy: -499.275227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.275227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.086357 (E_RNA) where: Base-Base interactions energy: -367.474 where: short stacking energy: -138.590 Base-Backbone interact. energy: -0.308 local terms energy: -132.304488 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -37.328 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: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -604.770061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.770061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.908855 (E_RNA) where: Base-Base interactions energy: -446.960 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.001 local terms energy: -158.610527 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -593.873598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.873598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.359157 (E_RNA) where: Base-Base interactions energy: -439.118 where: short stacking energy: -167.426 Base-Backbone interact. energy: -0.569 local terms energy: -154.671845 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -594.854498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.854498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.911485 (E_RNA) where: Base-Base interactions energy: -438.943 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.127 local terms energy: -155.841143 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -595.427231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.427231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.002108 (E_RNA) where: Base-Base interactions energy: -435.831 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.001 local terms energy: -160.169468 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -546.055484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.055484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.163453 (E_RNA) where: Base-Base interactions energy: -408.141 where: short stacking energy: -142.906 Base-Backbone interact. energy: -1.071 local terms energy: -136.951558 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -531.876047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.876047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.503074 (E_RNA) where: Base-Base interactions energy: -391.530 where: short stacking energy: -139.401 Base-Backbone interact. energy: -1.170 local terms energy: -139.802963 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -522.580088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.580088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.087390 (E_RNA) where: Base-Base interactions energy: -393.737 where: short stacking energy: -139.061 Base-Backbone interact. energy: -0.594 local terms energy: -128.755797 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -525.885535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.885535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.551052 (E_RNA) where: Base-Base interactions energy: -400.777 where: short stacking energy: -144.364 Base-Backbone interact. energy: 1.552 local terms energy: -127.326117 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -40.158 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: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -503.360977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.360977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.343110 (E_RNA) where: Base-Base interactions energy: -370.454 where: short stacking energy: -123.360 Base-Backbone interact. energy: 3.605 local terms energy: -137.494054 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -490.135501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.135501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.403259 (E_RNA) where: Base-Base interactions energy: -374.518 where: short stacking energy: -129.405 Base-Backbone interact. energy: -0.968 local terms energy: -114.917719 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -37.035 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: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -607.645453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.645453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.813528 (E_RNA) where: Base-Base interactions energy: -438.828 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.000 local terms energy: -168.985519 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -591.123446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.123446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.285642 (E_RNA) where: Base-Base interactions energy: -434.150 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.004 local terms energy: -157.131747 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -591.205275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.205275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.490306 (E_RNA) where: Base-Base interactions energy: -435.038 where: short stacking energy: -164.739 Base-Backbone interact. energy: -0.005 local terms energy: -156.447408 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -51.238 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: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -592.132559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.132559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.372408 (E_RNA) where: Base-Base interactions energy: -440.511 where: short stacking energy: -169.477 Base-Backbone interact. energy: -0.239 local terms energy: -151.621955 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -538.138473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.138473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.745988 (E_RNA) where: Base-Base interactions energy: -398.967 where: short stacking energy: -141.880 Base-Backbone interact. energy: -0.580 local terms energy: -139.199032 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -38.339 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: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -543.522085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.522085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.038165 (E_RNA) where: Base-Base interactions energy: -407.530 where: short stacking energy: -145.099 Base-Backbone interact. energy: -1.172 local terms energy: -135.336523 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -39.715 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: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -511.719277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.719277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.286007 (E_RNA) where: Base-Base interactions energy: -394.035 where: short stacking energy: -143.119 Base-Backbone interact. energy: -0.023 local terms energy: -118.228305 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -526.547443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.547443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.228817 (E_RNA) where: Base-Base interactions energy: -397.061 where: short stacking energy: -139.235 Base-Backbone interact. energy: 0.410 local terms energy: -130.578221 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -510.999184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.999184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.098217 (E_RNA) where: Base-Base interactions energy: -386.075 where: short stacking energy: -143.437 Base-Backbone interact. energy: -0.798 local terms energy: -125.225731 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -38.414 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: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -473.134640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.134640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.960039 (E_RNA) where: Base-Base interactions energy: -348.674 where: short stacking energy: -128.390 Base-Backbone interact. energy: -0.788 local terms energy: -124.498694 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -600.517209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.517209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.554663 (E_RNA) where: Base-Base interactions energy: -440.224 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.169 local terms energy: -160.161124 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -600.422508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.422508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.785517 (E_RNA) where: Base-Base interactions energy: -432.567 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.001 local terms energy: -168.217823 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -591.516372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.516372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.820546 (E_RNA) where: Base-Base interactions energy: -428.613 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.205 local terms energy: -163.001809 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -51.649 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: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -600.663854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.663854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.135548 (E_RNA) where: Base-Base interactions energy: -438.742 where: short stacking energy: -172.340 Base-Backbone interact. energy: -0.157 local terms energy: -162.237103 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -549.468550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.468550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.722736 (E_RNA) where: Base-Base interactions energy: -410.889 where: short stacking energy: -152.045 Base-Backbone interact. energy: 0.836 local terms energy: -139.670214 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -533.609574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.609574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.035021 (E_RNA) where: Base-Base interactions energy: -393.708 where: short stacking energy: -143.005 Base-Backbone interact. energy: 0.258 local terms energy: -140.584098 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -531.595476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.595476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.174328 (E_RNA) where: Base-Base interactions energy: -393.932 where: short stacking energy: -148.157 Base-Backbone interact. energy: 2.622 local terms energy: -140.863827 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -498.725662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.725662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.656418 (E_RNA) where: Base-Base interactions energy: -366.553 where: short stacking energy: -125.183 Base-Backbone interact. energy: -0.743 local terms energy: -134.360498 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -507.018451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.018451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.608561 (E_RNA) where: Base-Base interactions energy: -383.180 where: short stacking energy: -140.423 Base-Backbone interact. energy: 2.227 local terms energy: -127.655076 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -36.295 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: 231 Temperature: 1.350000 Total energy: -479.209126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.209126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.958211 (E_RNA) where: Base-Base interactions energy: -358.983 where: short stacking energy: -131.938 Base-Backbone interact. energy: -1.184 local terms energy: -120.791701 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -611.285176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.285176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.575705 (E_RNA) where: Base-Base interactions energy: -444.628 where: short stacking energy: -173.247 Base-Backbone interact. energy: -0.042 local terms energy: -166.906385 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -595.339495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.339495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.706636 (E_RNA) where: Base-Base interactions energy: -441.332 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.124 local terms energy: -154.525852 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -599.348091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.348091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.568773 (E_RNA) where: Base-Base interactions energy: -433.044 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.000 local terms energy: -166.524255 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -583.725976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.725976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.931164 (E_RNA) where: Base-Base interactions energy: -429.209 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.000 local terms energy: -154.721461 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -543.129280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.129280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.734435 (E_RNA) where: Base-Base interactions energy: -406.856 where: short stacking energy: -150.612 Base-Backbone interact. energy: 1.434 local terms energy: -138.312609 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -541.544663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.544663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.561738 (E_RNA) where: Base-Base interactions energy: -399.555 where: short stacking energy: -143.699 Base-Backbone interact. energy: -2.176 local terms energy: -143.830505 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 4.017 (S_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: 232 Temperature: 1.200000 Total energy: -506.623637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.623637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.138303 (E_RNA) where: Base-Base interactions energy: -383.259 where: short stacking energy: -135.634 Base-Backbone interact. energy: 0.407 local terms energy: -128.285955 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -520.528150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.528150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.081844 (E_RNA) where: Base-Base interactions energy: -401.572 where: short stacking energy: -139.950 Base-Backbone interact. energy: -0.808 local terms energy: -118.701073 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -11.119 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -39.271 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: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -496.527507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.527507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.932235 (E_RNA) where: Base-Base interactions energy: -371.202 where: short stacking energy: -131.265 Base-Backbone interact. energy: -0.713 local terms energy: -125.017147 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -510.058925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.058925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.671807 (E_RNA) where: Base-Base interactions energy: -397.943 where: short stacking energy: -144.542 Base-Backbone interact. energy: 1.707 local terms energy: -114.436389 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -612.283847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.283847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.459733 (E_RNA) where: Base-Base interactions energy: -443.720 where: short stacking energy: -164.989 Base-Backbone interact. energy: -0.161 local terms energy: -168.578810 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -614.381172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.381172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.613877 (E_RNA) where: Base-Base interactions energy: -451.900 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.001 local terms energy: -162.712620 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -589.384724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.384724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.771976 (E_RNA) where: Base-Base interactions energy: -435.001 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.001 local terms energy: -155.064151 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -578.934082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.934082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.262587 (E_RNA) where: Base-Base interactions energy: -429.333 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.172 local terms energy: -149.757492 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -533.633787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.633787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.007988 (E_RNA) where: Base-Base interactions energy: -399.115 where: short stacking energy: -138.833 Base-Backbone interact. energy: 0.770 local terms energy: -135.662952 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -543.324747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.324747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.881168 (E_RNA) where: Base-Base interactions energy: -400.006 where: short stacking energy: -144.816 Base-Backbone interact. energy: 0.414 local terms energy: -144.289580 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -515.574488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.574488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.208493 (E_RNA) where: Base-Base interactions energy: -389.062 where: short stacking energy: -134.667 Base-Backbone interact. energy: -0.825 local terms energy: -127.321260 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -539.393346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.393346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.029367 (E_RNA) where: Base-Base interactions energy: -397.161 where: short stacking energy: -143.674 Base-Backbone interact. energy: -0.325 local terms energy: -142.542802 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -500.303077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.303077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.580106 (E_RNA) where: Base-Base interactions energy: -378.255 where: short stacking energy: -138.319 Base-Backbone interact. energy: -1.065 local terms energy: -121.259808 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -507.209659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.209659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.908134 (E_RNA) where: Base-Base interactions energy: -387.229 where: short stacking energy: -144.397 Base-Backbone interact. energy: -0.348 local terms energy: -120.331116 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -614.243528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.243528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.464181 (E_RNA) where: Base-Base interactions energy: -441.060 where: short stacking energy: -172.528 Base-Backbone interact. energy: -0.122 local terms energy: -173.282002 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -606.835618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.835618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.943275 (E_RNA) where: Base-Base interactions energy: -440.076 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.001 local terms energy: -166.866720 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -50.974 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: 234 Temperature: 1.000000 Total energy: -584.951284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.951284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.422306 (E_RNA) where: Base-Base interactions energy: -443.705 where: short stacking energy: -169.516 Base-Backbone interact. energy: -0.042 local terms energy: -141.675107 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -592.103384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.103384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.389445 (E_RNA) where: Base-Base interactions energy: -437.691 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.122 local terms energy: -155.058951 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -567.614836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.614836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.874635 (E_RNA) where: Base-Base interactions energy: -412.295 where: short stacking energy: -154.117 Base-Backbone interact. energy: -1.509 local terms energy: -154.070707 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -544.015524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.015524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.437284 (E_RNA) where: Base-Base interactions energy: -401.759 where: short stacking energy: -144.369 Base-Backbone interact. energy: -0.071 local terms energy: -142.607127 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -534.759729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.759729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.496756 (E_RNA) where: Base-Base interactions energy: -405.276 where: short stacking energy: -149.900 Base-Backbone interact. energy: 1.992 local terms energy: -132.213174 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -509.358292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.358292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.150501 (E_RNA) where: Base-Base interactions energy: -380.587 where: short stacking energy: -134.910 Base-Backbone interact. energy: -0.709 local terms energy: -128.855046 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -37.077 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: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -512.579569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.579569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.178632 (E_RNA) where: Base-Base interactions energy: -384.166 where: short stacking energy: -141.508 Base-Backbone interact. energy: 1.435 local terms energy: -131.448000 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -505.542530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.542530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.826481 (E_RNA) where: Base-Base interactions energy: -368.974 where: short stacking energy: -132.799 Base-Backbone interact. energy: 1.654 local terms energy: -139.506746 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -611.232306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.232306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.397566 (E_RNA) where: Base-Base interactions energy: -443.776 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.000 local terms energy: -167.620890 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -602.549897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.549897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.742268 (E_RNA) where: Base-Base interactions energy: -442.089 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.001 local terms energy: -160.652648 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -47.538 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: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -593.431196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.431196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.861945 (E_RNA) where: Base-Base interactions energy: -436.570 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.001 local terms energy: -157.291049 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -48.728 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: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -600.136324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.136324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.362966 (E_RNA) where: Base-Base interactions energy: -444.667 where: short stacking energy: -172.676 Base-Backbone interact. energy: -0.010 local terms energy: -155.685683 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -48.106 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: 235 Temperature: 1.100000 Total energy: -528.893015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.893015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.295734 (E_RNA) where: Base-Base interactions energy: -393.512 where: short stacking energy: -135.426 Base-Backbone interact. energy: -0.231 local terms energy: -135.553032 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -39.126 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: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -537.648070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.648070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.051859 (E_RNA) where: Base-Base interactions energy: -406.158 where: short stacking energy: -145.156 Base-Backbone interact. energy: 6.934 local terms energy: -138.827949 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -530.011054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.011054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.118374 (E_RNA) where: Base-Base interactions energy: -401.053 where: short stacking energy: -134.555 Base-Backbone interact. energy: 6.628 local terms energy: -136.694221 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -525.566724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.566724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.702618 (E_RNA) where: Base-Base interactions energy: -398.596 where: short stacking energy: -145.305 Base-Backbone interact. energy: -0.031 local terms energy: -128.075098 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 1.136 (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: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -500.380921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.380921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.100741 (E_RNA) where: Base-Base interactions energy: -384.273 where: short stacking energy: -143.999 Base-Backbone interact. energy: -0.167 local terms energy: -119.660749 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -491.695498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.695498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.371279 (E_RNA) where: Base-Base interactions energy: -372.298 where: short stacking energy: -138.309 Base-Backbone interact. energy: -0.498 local terms energy: -121.574831 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 2.676 (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: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -607.623335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.623335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.703553 (E_RNA) where: Base-Base interactions energy: -442.082 where: short stacking energy: -167.745 Base-Backbone interact. energy: -0.280 local terms energy: -165.341462 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -52.072 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: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -608.096993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.096993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.253584 (E_RNA) where: Base-Base interactions energy: -441.600 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.042 local terms energy: -166.611963 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -611.665010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.665010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.728272 (E_RNA) where: Base-Base interactions energy: -442.538 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.002 local terms energy: -169.188631 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -51.120 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: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -584.564564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.564564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.790803 (E_RNA) where: Base-Base interactions energy: -434.710 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.005 local terms energy: -150.076024 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -532.050176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.050176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.914457 (E_RNA) where: Base-Base interactions energy: -394.559 where: short stacking energy: -142.818 Base-Backbone interact. energy: 1.099 local terms energy: -139.454267 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -537.098984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.098984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.893776 (E_RNA) where: Base-Base interactions energy: -403.473 where: short stacking energy: -147.124 Base-Backbone interact. energy: 3.155 local terms energy: -137.576059 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -532.344598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.344598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.769529 (E_RNA) where: Base-Base interactions energy: -396.948 where: short stacking energy: -148.094 Base-Backbone interact. energy: -0.175 local terms energy: -135.645618 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -505.446557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.446557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.387586 (E_RNA) where: Base-Base interactions energy: -375.717 where: short stacking energy: -130.608 Base-Backbone interact. energy: 1.550 local terms energy: -132.220026 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -510.214289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.214289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.209799 (E_RNA) where: Base-Base interactions energy: -382.102 where: short stacking energy: -140.737 Base-Backbone interact. energy: 1.387 local terms energy: -131.368193 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -486.044206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.044206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.965221 (E_RNA) where: Base-Base interactions energy: -365.876 where: short stacking energy: -130.766 Base-Backbone interact. energy: -0.631 local terms energy: -121.457966 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -610.238229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.238229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.500041 (E_RNA) where: Base-Base interactions energy: -445.926 where: short stacking energy: -172.432 Base-Backbone interact. energy: -0.157 local terms energy: -164.416323 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -50.894 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: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -613.571314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.571314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.790674 (E_RNA) where: Base-Base interactions energy: -449.350 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.001 local terms energy: -164.439837 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -595.729878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.729878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.961753 (E_RNA) where: Base-Base interactions energy: -449.534 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.003 local terms energy: -146.425291 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -50.770 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: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -590.731641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.731641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.096493 (E_RNA) where: Base-Base interactions energy: -431.003 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.001 local terms energy: -160.091817 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -526.743972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.743972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.927592 (E_RNA) where: Base-Base interactions energy: -393.919 where: short stacking energy: -143.431 Base-Backbone interact. energy: 2.334 local terms energy: -136.342780 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -540.550032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.550032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.440182 (E_RNA) where: Base-Base interactions energy: -400.039 where: short stacking energy: -144.674 Base-Backbone interact. energy: 1.166 local terms energy: -142.566734 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -522.006971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.006971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.430840 (E_RNA) where: Base-Base interactions energy: -396.253 where: short stacking energy: -142.854 Base-Backbone interact. energy: 1.214 local terms energy: -127.392228 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -35.430 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: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -520.017857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.017857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.120953 (E_RNA) where: Base-Base interactions energy: -396.664 where: short stacking energy: -148.501 Base-Backbone interact. energy: -0.487 local terms energy: -122.969492 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -499.157955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.157955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.621187 (E_RNA) where: Base-Base interactions energy: -372.924 where: short stacking energy: -134.066 Base-Backbone interact. energy: 1.769 local terms energy: -131.466673 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -497.848033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.848033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.540852 (E_RNA) where: Base-Base interactions energy: -384.180 where: short stacking energy: -139.485 Base-Backbone interact. energy: 1.181 local terms energy: -115.541968 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -610.235351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.235351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.303319 (E_RNA) where: Base-Base interactions energy: -451.204 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.123 local terms energy: -158.976623 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -48.529 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: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -607.124002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.124002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.363881 (E_RNA) where: Base-Base interactions energy: -445.227 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.240 local terms energy: -161.896955 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -603.444276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.444276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.549468 (E_RNA) where: Base-Base interactions energy: -440.901 where: short stacking energy: -169.583 Base-Backbone interact. energy: -0.291 local terms energy: -162.597225 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -591.239368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.239368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.308369 (E_RNA) where: Base-Base interactions energy: -433.165 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.414 local terms energy: -157.729927 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -546.778756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.778756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.185204 (E_RNA) where: Base-Base interactions energy: -415.748 where: short stacking energy: -151.686 Base-Backbone interact. energy: 4.409 local terms energy: -138.789430 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.943 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -521.881556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.881556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.482315 (E_RNA) where: Base-Base interactions energy: -380.535 where: short stacking energy: -148.277 Base-Backbone interact. energy: 0.263 local terms energy: -144.210061 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -528.166350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.166350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.558803 (E_RNA) where: Base-Base interactions energy: -401.892 where: short stacking energy: -146.104 Base-Backbone interact. energy: 0.985 local terms energy: -127.652653 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -39.503 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: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -519.803737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.803737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.638196 (E_RNA) where: Base-Base interactions energy: -388.686 where: short stacking energy: -143.504 Base-Backbone interact. energy: -0.770 local terms energy: -131.182238 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -514.009374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.009374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.906894 (E_RNA) where: Base-Base interactions energy: -395.867 where: short stacking energy: -143.740 Base-Backbone interact. energy: -0.101 local terms energy: -118.938975 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -514.576420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.576420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.403273 (E_RNA) where: Base-Base interactions energy: -381.576 where: short stacking energy: -135.518 Base-Backbone interact. energy: -0.036 local terms energy: -136.790919 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -609.472138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.472138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.746008 (E_RNA) where: Base-Base interactions energy: -451.179 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.280 local terms energy: -158.286900 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -603.915432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.915432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.277240 (E_RNA) where: Base-Base interactions energy: -442.730 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.587 local terms energy: -160.960104 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -596.071852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.071852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.586031 (E_RNA) where: Base-Base interactions energy: -430.699 where: short stacking energy: -163.554 Base-Backbone interact. energy: -1.204 local terms energy: -164.682582 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -593.068085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.068085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.208897 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.001 local terms energy: -156.071326 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -543.540181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.540181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.820081 (E_RNA) where: Base-Base interactions energy: -394.975 where: short stacking energy: -145.234 Base-Backbone interact. energy: -0.641 local terms energy: -149.340986 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -522.783270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.783270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.359744 (E_RNA) where: Base-Base interactions energy: -389.554 where: short stacking energy: -148.780 Base-Backbone interact. energy: 1.367 local terms energy: -138.173032 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 3.576 (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: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -519.816831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.816831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.558380 (E_RNA) where: Base-Base interactions energy: -387.611 where: short stacking energy: -143.039 Base-Backbone interact. energy: 0.018 local terms energy: -133.965384 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -514.933002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.933002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.326113 (E_RNA) where: Base-Base interactions energy: -375.913 where: short stacking energy: -136.345 Base-Backbone interact. energy: -0.180 local terms energy: -140.233485 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -523.340683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.340683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.240288 (E_RNA) where: Base-Base interactions energy: -397.694 where: short stacking energy: -143.304 Base-Backbone interact. energy: 0.922 local terms energy: -127.468249 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -506.331986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.331986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.191911 (E_RNA) where: Base-Base interactions energy: -367.709 where: short stacking energy: -142.407 Base-Backbone interact. energy: 1.654 local terms energy: -142.136760 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 1.860 (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: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -603.470478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.470478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.802081 (E_RNA) where: Base-Base interactions energy: -439.304 where: short stacking energy: -169.224 Base-Backbone interact. energy: -0.003 local terms energy: -164.495165 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -51.404 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: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -604.246712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.246712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.698169 (E_RNA) where: Base-Base interactions energy: -432.131 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.004 local terms energy: -172.562809 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -48.651 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: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -597.002305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.002305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.144658 (E_RNA) where: Base-Base interactions energy: -435.791 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.002 local terms energy: -161.352220 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -585.723926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.723926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.394280 (E_RNA) where: Base-Base interactions energy: -431.488 where: short stacking energy: -169.049 Base-Backbone interact. energy: -0.240 local terms energy: -154.665986 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -557.793108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.793108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.757169 (E_RNA) where: Base-Base interactions energy: -414.946 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.039 local terms energy: -143.870399 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -531.945372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.945372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.447225 (E_RNA) where: Base-Base interactions energy: -398.226 where: short stacking energy: -149.148 Base-Backbone interact. energy: -0.535 local terms energy: -133.686587 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -40.525 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: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -512.901820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.901820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.104650 (E_RNA) where: Base-Base interactions energy: -375.666 where: short stacking energy: -131.450 Base-Backbone interact. energy: 0.251 local terms energy: -137.689661 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -521.924777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.924777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.345419 (E_RNA) where: Base-Base interactions energy: -382.544 where: short stacking energy: -136.861 Base-Backbone interact. energy: -1.031 local terms energy: -138.769701 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -522.500468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.500468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.951053 (E_RNA) where: Base-Base interactions energy: -391.409 where: short stacking energy: -136.753 Base-Backbone interact. energy: 0.506 local terms energy: -132.047420 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -504.647043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.647043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.933384 (E_RNA) where: Base-Base interactions energy: -376.188 where: short stacking energy: -140.457 Base-Backbone interact. energy: -1.153 local terms energy: -128.592471 where: bonds (distance) C4'-P energy: -10.744 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 1.286 (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: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -615.518760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.518760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.570824 (E_RNA) where: Base-Base interactions energy: -453.268 where: short stacking energy: -171.803 Base-Backbone interact. energy: -0.280 local terms energy: -162.023335 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -50.204 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: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -601.299027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.299027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.406435 (E_RNA) where: Base-Base interactions energy: -438.429 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.281 local terms energy: -162.696782 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -593.081207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.081207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.301342 (E_RNA) where: Base-Base interactions energy: -430.419 where: short stacking energy: -165.340 Base-Backbone interact. energy: -0.415 local terms energy: -162.467382 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -48.622 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: 241 Temperature: 1.050000 Total energy: -590.307551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.307551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.911281 (E_RNA) where: Base-Base interactions energy: -435.495 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.204 local terms energy: -155.212362 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -50.350 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: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -541.850723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.850723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.129481 (E_RNA) where: Base-Base interactions energy: -398.237 where: short stacking energy: -146.298 Base-Backbone interact. energy: -0.195 local terms energy: -143.697699 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -41.757 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: 241 Temperature: 1.150000 Total energy: -521.958231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.958231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.787659 (E_RNA) where: Base-Base interactions energy: -383.664 where: short stacking energy: -144.735 Base-Backbone interact. energy: -0.220 local terms energy: -138.902987 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -530.523566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.523566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.264920 (E_RNA) where: Base-Base interactions energy: -389.398 where: short stacking energy: -148.576 Base-Backbone interact. energy: -1.017 local terms energy: -140.849804 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -501.472703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.472703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.843097 (E_RNA) where: Base-Base interactions energy: -373.456 where: short stacking energy: -129.589 Base-Backbone interact. energy: -1.110 local terms energy: -127.277215 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -519.701659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.701659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.232735 (E_RNA) where: Base-Base interactions energy: -386.707 where: short stacking energy: -136.804 Base-Backbone interact. energy: 0.870 local terms energy: -134.396383 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -38.717 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: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -491.766500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.766500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.633800 (E_RNA) where: Base-Base interactions energy: -375.605 where: short stacking energy: -127.863 Base-Backbone interact. energy: -0.058 local terms energy: -120.884388 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -614.858191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.858191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.102104 (E_RNA) where: Base-Base interactions energy: -447.269 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.000 local terms energy: -167.832518 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -598.084656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.084656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.239850 (E_RNA) where: Base-Base interactions energy: -435.428 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.000 local terms energy: -162.812070 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -49.990 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: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -600.541435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.541435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.001449 (E_RNA) where: Base-Base interactions energy: -438.327 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.005 local terms energy: -162.668779 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -595.086189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.086189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.455292 (E_RNA) where: Base-Base interactions energy: -437.394 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.238 local terms energy: -157.823447 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -51.019 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: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -559.446158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.446158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.065939 (E_RNA) where: Base-Base interactions energy: -407.421 where: short stacking energy: -153.916 Base-Backbone interact. energy: -1.075 local terms energy: -151.569023 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -510.387048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.387048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.263254 (E_RNA) where: Base-Base interactions energy: -385.497 where: short stacking energy: -143.614 Base-Backbone interact. energy: 0.630 local terms energy: -126.396636 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -37.817 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: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -534.057094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.057094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.432402 (E_RNA) where: Base-Base interactions energy: -398.338 where: short stacking energy: -147.728 Base-Backbone interact. energy: 0.553 local terms energy: -136.647318 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -513.967830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.967830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.100715 (E_RNA) where: Base-Base interactions energy: -386.669 where: short stacking energy: -138.323 Base-Backbone interact. energy: -1.599 local terms energy: -126.832850 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -37.187 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: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -492.228987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.228987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.322743 (E_RNA) where: Base-Base interactions energy: -366.245 where: short stacking energy: -125.412 Base-Backbone interact. energy: 3.073 local terms energy: -130.150767 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -491.985682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.985682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.174453 (E_RNA) where: Base-Base interactions energy: -367.172 where: short stacking energy: -139.876 Base-Backbone interact. energy: -0.365 local terms energy: -129.637150 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -612.754792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.754792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.896222 (E_RNA) where: Base-Base interactions energy: -445.273 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.001 local terms energy: -167.621840 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -596.941410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.941410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.076261 (E_RNA) where: Base-Base interactions energy: -441.737 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.002 local terms energy: -155.337531 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -46.574 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: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -608.020415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.020415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.711009 (E_RNA) where: Base-Base interactions energy: -440.451 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.000 local terms energy: -168.259953 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -52.748 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -585.841757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.841757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.246905 (E_RNA) where: Base-Base interactions energy: -431.524 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.000 local terms energy: -154.722500 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -551.037400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.037400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.162672 (E_RNA) where: Base-Base interactions energy: -406.611 where: short stacking energy: -153.149 Base-Backbone interact. energy: 4.480 local terms energy: -150.439254 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -536.032648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.032648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.707115 (E_RNA) where: Base-Base interactions energy: -398.400 where: short stacking energy: -144.849 Base-Backbone interact. energy: -0.558 local terms energy: -137.749092 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -39.183 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: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -499.915463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.915463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.432443 (E_RNA) where: Base-Base interactions energy: -379.095 where: short stacking energy: -137.252 Base-Backbone interact. energy: 1.951 local terms energy: -124.287779 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -514.770038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.770038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.154082 (E_RNA) where: Base-Base interactions energy: -389.872 where: short stacking energy: -133.729 Base-Backbone interact. energy: 2.175 local terms energy: -127.456931 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -508.404404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.404404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.608847 (E_RNA) where: Base-Base interactions energy: -388.278 where: short stacking energy: -137.104 Base-Backbone interact. energy: -1.122 local terms energy: -119.208252 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -37.528 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: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -463.712937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.712937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.772893 (E_RNA) where: Base-Base interactions energy: -351.676 where: short stacking energy: -127.984 Base-Backbone interact. energy: 3.340 local terms energy: -121.436346 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 6.060 (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: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -616.782258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.782258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.923410 (E_RNA) where: Base-Base interactions energy: -456.548 where: short stacking energy: -174.208 Base-Backbone interact. energy: -0.001 local terms energy: -160.374349 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -597.210066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.210066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.782304 (E_RNA) where: Base-Base interactions energy: -437.263 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.001 local terms energy: -160.519133 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -49.261 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: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -595.458865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.458865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.831552 (E_RNA) where: Base-Base interactions energy: -438.289 where: short stacking energy: -174.083 Base-Backbone interact. energy: -0.001 local terms energy: -157.541252 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -586.321013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.321013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.536299 (E_RNA) where: Base-Base interactions energy: -431.506 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.001 local terms energy: -155.029324 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -551.541806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.541806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.334884 (E_RNA) where: Base-Base interactions energy: -408.743 where: short stacking energy: -150.193 Base-Backbone interact. energy: 2.597 local terms energy: -146.300764 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -520.420789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.420789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.974940 (E_RNA) where: Base-Base interactions energy: -399.637 where: short stacking energy: -145.429 Base-Backbone interact. energy: 0.087 local terms energy: -121.425046 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -36.349 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: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -532.754170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.754170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.557602 (E_RNA) where: Base-Base interactions energy: -394.904 where: short stacking energy: -141.207 Base-Backbone interact. energy: 3.733 local terms energy: -142.386091 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -502.595753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.595753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.588189 (E_RNA) where: Base-Base interactions energy: -369.317 where: short stacking energy: -135.972 Base-Backbone interact. energy: 0.027 local terms energy: -135.298240 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -491.011433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.011433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.026323 (E_RNA) where: Base-Base interactions energy: -375.730 where: short stacking energy: -135.750 Base-Backbone interact. energy: 0.448 local terms energy: -118.745166 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -516.546624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.546624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.335713 (E_RNA) where: Base-Base interactions energy: -395.330 where: short stacking energy: -142.541 Base-Backbone interact. energy: 2.391 local terms energy: -124.396327 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -609.860117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.860117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.006480 (E_RNA) where: Base-Base interactions energy: -440.158 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.865 local terms energy: -168.984186 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -50.320 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: 245 Temperature: 0.950000 Total energy: -608.702094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.702094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.857615 (E_RNA) where: Base-Base interactions energy: -443.607 where: short stacking energy: -171.518 Base-Backbone interact. energy: -0.002 local terms energy: -165.248388 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -592.488659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.488659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.654732 (E_RNA) where: Base-Base interactions energy: -434.403 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.001 local terms energy: -158.250163 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -49.663 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: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -558.791287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.791287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.111159 (E_RNA) where: Base-Base interactions energy: -408.420 where: short stacking energy: -147.657 Base-Backbone interact. energy: 0.496 local terms energy: -152.576208 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -588.870564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.870564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.954129 (E_RNA) where: Base-Base interactions energy: -434.122 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.001 local terms energy: -154.831834 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -49.419 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: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -532.555663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.555663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.342693 (E_RNA) where: Base-Base interactions energy: -394.325 where: short stacking energy: -138.122 Base-Backbone interact. energy: 0.270 local terms energy: -139.287832 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -521.526251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.526251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.352690 (E_RNA) where: Base-Base interactions energy: -388.096 where: short stacking energy: -136.700 Base-Backbone interact. energy: 0.850 local terms energy: -135.106601 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -503.846736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.846736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.674049 (E_RNA) where: Base-Base interactions energy: -375.835 where: short stacking energy: -137.191 Base-Backbone interact. energy: -0.278 local terms energy: -129.561632 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -503.772793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.772793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.221770 (E_RNA) where: Base-Base interactions energy: -367.590 where: short stacking energy: -126.460 Base-Backbone interact. energy: -0.254 local terms energy: -138.378468 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -499.661474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.661474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.087900 (E_RNA) where: Base-Base interactions energy: -374.624 where: short stacking energy: -135.915 Base-Backbone interact. energy: -0.051 local terms energy: -126.413348 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -607.987557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.987557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.102928 (E_RNA) where: Base-Base interactions energy: -447.022 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.004 local terms energy: -161.077205 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -49.320 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: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -614.615959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.615959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.832016 (E_RNA) where: Base-Base interactions energy: -451.638 where: short stacking energy: -170.622 Base-Backbone interact. energy: -0.001 local terms energy: -163.193338 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -52.264 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: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -591.226746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.226746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.694175 (E_RNA) where: Base-Base interactions energy: -432.724 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.291 local terms energy: -158.678982 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -51.153 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: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -550.954994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.954994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.608155 (E_RNA) where: Base-Base interactions energy: -407.127 where: short stacking energy: -148.461 Base-Backbone interact. energy: -0.660 local terms energy: -146.098431 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.278 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -593.805970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.805970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.196338 (E_RNA) where: Base-Base interactions energy: -428.349 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.000 local terms energy: -165.847194 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -533.700076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.700076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.171308 (E_RNA) where: Base-Base interactions energy: -409.036 where: short stacking energy: -146.716 Base-Backbone interact. energy: 0.063 local terms energy: -125.198192 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -522.218752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.218752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.444606 (E_RNA) where: Base-Base interactions energy: -389.557 where: short stacking energy: -142.333 Base-Backbone interact. energy: -0.264 local terms energy: -133.623510 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -485.774713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.774713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.689510 (E_RNA) where: Base-Base interactions energy: -356.432 where: short stacking energy: -128.069 Base-Backbone interact. energy: 1.790 local terms energy: -132.047390 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -35.632 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: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -498.154845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.154845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.228655 (E_RNA) where: Base-Base interactions energy: -369.248 where: short stacking energy: -130.598 Base-Backbone interact. energy: -0.276 local terms energy: -129.705190 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -479.600193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.600193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.336395 (E_RNA) where: Base-Base interactions energy: -363.513 where: short stacking energy: -133.741 Base-Backbone interact. energy: -0.357 local terms energy: -116.466258 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -611.068793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.068793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.131952 (E_RNA) where: Base-Base interactions energy: -437.831 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.001 local terms energy: -173.299318 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -593.719288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.719288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.370624 (E_RNA) where: Base-Base interactions energy: -434.655 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.080 local terms energy: -159.636011 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -50.297 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: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -597.278623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.278623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.668052 (E_RNA) where: Base-Base interactions energy: -436.958 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.042 local terms energy: -160.668249 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -49.596 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: 247 Temperature: 1.050000 Total energy: -593.925555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.925555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.033439 (E_RNA) where: Base-Base interactions energy: -433.612 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.001 local terms energy: -160.419802 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -49.624 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: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -544.099089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.099089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.537618 (E_RNA) where: Base-Base interactions energy: -414.935 where: short stacking energy: -144.032 Base-Backbone interact. energy: 1.942 local terms energy: -132.897190 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -541.767874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.767874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.575897 (E_RNA) where: Base-Base interactions energy: -393.686 where: short stacking energy: -147.573 Base-Backbone interact. energy: -0.839 local terms energy: -148.051274 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -39.960 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: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -514.033196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.033196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.030459 (E_RNA) where: Base-Base interactions energy: -397.139 where: short stacking energy: -135.557 Base-Backbone interact. energy: 0.250 local terms energy: -118.140626 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -495.439262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.439262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.452455 (E_RNA) where: Base-Base interactions energy: -372.127 where: short stacking energy: -135.024 Base-Backbone interact. energy: 2.625 local terms energy: -127.950934 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -505.834918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.834918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.502540 (E_RNA) where: Base-Base interactions energy: -374.359 where: short stacking energy: -139.514 Base-Backbone interact. energy: -1.637 local terms energy: -132.506234 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -506.104267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.104267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.840458 (E_RNA) where: Base-Base interactions energy: -391.687 where: short stacking energy: -138.259 Base-Backbone interact. energy: 3.189 local terms energy: -118.342724 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -602.987272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.987272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.386679 (E_RNA) where: Base-Base interactions energy: -447.021 where: short stacking energy: -170.949 Base-Backbone interact. energy: -0.303 local terms energy: -156.063491 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -604.388714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.388714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.565385 (E_RNA) where: Base-Base interactions energy: -437.673 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.001 local terms energy: -166.892183 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.917 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: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -605.423626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.423626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.713454 (E_RNA) where: Base-Base interactions energy: -451.893 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.003 local terms energy: -153.818328 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -50.102 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: 248 Temperature: 1.050000 Total energy: -593.617259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.617259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.060893 (E_RNA) where: Base-Base interactions energy: -429.572 where: short stacking energy: -170.402 Base-Backbone interact. energy: -0.042 local terms energy: -164.446940 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -52.314 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: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -539.079899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.079899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.293846 (E_RNA) where: Base-Base interactions energy: -403.520 where: short stacking energy: -141.928 Base-Backbone interact. energy: -0.338 local terms energy: -135.435490 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -39.189 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: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -534.813826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.813826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.286863 (E_RNA) where: Base-Base interactions energy: -401.297 where: short stacking energy: -145.907 Base-Backbone interact. energy: -1.067 local terms energy: -135.741291 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.819 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -506.145158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.145158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.190059 (E_RNA) where: Base-Base interactions energy: -378.487 where: short stacking energy: -137.676 Base-Backbone interact. energy: -0.542 local terms energy: -129.161639 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -502.116841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.116841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.131588 (E_RNA) where: Base-Base interactions energy: -375.498 where: short stacking energy: -134.355 Base-Backbone interact. energy: -1.576 local terms energy: -127.058006 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -501.453535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.453535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.048371 (E_RNA) where: Base-Base interactions energy: -372.905 where: short stacking energy: -135.123 Base-Backbone interact. energy: 0.316 local terms energy: -132.459662 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -497.298522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.298522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.362521 (E_RNA) where: Base-Base interactions energy: -370.452 where: short stacking energy: -134.247 Base-Backbone interact. energy: -0.410 local terms energy: -127.500281 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -601.284339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.284339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.656121 (E_RNA) where: Base-Base interactions energy: -437.971 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.001 local terms energy: -163.683724 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -48.858 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: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -603.140112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.140112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.422356 (E_RNA) where: Base-Base interactions energy: -443.803 where: short stacking energy: -172.050 Base-Backbone interact. energy: -0.000 local terms energy: -159.619399 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -596.454574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.454574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.756858 (E_RNA) where: Base-Base interactions energy: -435.177 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.158 local terms energy: -161.422475 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -48.949 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: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -586.108065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.108065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.318350 (E_RNA) where: Base-Base interactions energy: -426.517 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.001 local terms energy: -159.800176 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -50.897 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: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -534.480917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.480917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.755478 (E_RNA) where: Base-Base interactions energy: -408.785 where: short stacking energy: -146.531 Base-Backbone interact. energy: -0.242 local terms energy: -125.727603 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -521.755707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.755707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.349057 (E_RNA) where: Base-Base interactions energy: -373.478 where: short stacking energy: -139.398 Base-Backbone interact. energy: -0.618 local terms energy: -149.253771 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -523.587122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.587122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.234634 (E_RNA) where: Base-Base interactions energy: -400.659 where: short stacking energy: -145.469 Base-Backbone interact. energy: -0.488 local terms energy: -123.087445 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -499.743091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.743091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.485578 (E_RNA) where: Base-Base interactions energy: -373.496 where: short stacking energy: -147.090 Base-Backbone interact. energy: -0.855 local terms energy: -127.134139 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -515.251849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.251849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.612495 (E_RNA) where: Base-Base interactions energy: -396.614 where: short stacking energy: -139.351 Base-Backbone interact. energy: 11.316 local terms energy: -131.315060 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -507.993269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.993269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.811001 (E_RNA) where: Base-Base interactions energy: -391.209 where: short stacking energy: -138.864 Base-Backbone interact. energy: 1.360 local terms energy: -118.961710 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -38.866 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: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -604.548132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.548132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.773592 (E_RNA) where: Base-Base interactions energy: -445.279 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.212 local terms energy: -159.283181 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -593.382612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.382612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.419713 (E_RNA) where: Base-Base interactions energy: -436.599 where: short stacking energy: -164.306 Base-Backbone interact. energy: -0.042 local terms energy: -156.779144 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -592.534815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.534815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.758681 (E_RNA) where: Base-Base interactions energy: -424.529 where: short stacking energy: -159.108 Base-Backbone interact. energy: -0.005 local terms energy: -168.224756 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -595.939660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.939660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.406400 (E_RNA) where: Base-Base interactions energy: -439.468 where: short stacking energy: -171.082 Base-Backbone interact. energy: -0.156 local terms energy: -156.781892 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -537.286222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.286222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.623977 (E_RNA) where: Base-Base interactions energy: -395.961 where: short stacking energy: -146.163 Base-Backbone interact. energy: 1.396 local terms energy: -143.058935 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -515.849487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.849487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.223172 (E_RNA) where: Base-Base interactions energy: -379.586 where: short stacking energy: -132.386 Base-Backbone interact. energy: -0.156 local terms energy: -136.481108 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -519.938607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.938607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.849629 (E_RNA) where: Base-Base interactions energy: -392.211 where: short stacking energy: -141.587 Base-Backbone interact. energy: -0.379 local terms energy: -135.259223 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 7.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -520.386630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.386630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.441496 (E_RNA) where: Base-Base interactions energy: -387.211 where: short stacking energy: -140.404 Base-Backbone interact. energy: 1.948 local terms energy: -137.621114 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -526.212787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.212787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.147289 (E_RNA) where: Base-Base interactions energy: -405.707 where: short stacking energy: -145.796 Base-Backbone interact. energy: 6.105 local terms energy: -127.545662 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -36.996 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: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -469.977864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.977864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.361036 (E_RNA) where: Base-Base interactions energy: -359.220 where: short stacking energy: -128.231 Base-Backbone interact. energy: 0.173 local terms energy: -114.314317 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -609.839226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.839226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.062289 (E_RNA) where: Base-Base interactions energy: -451.433 where: short stacking energy: -174.862 Base-Backbone interact. energy: -0.001 local terms energy: -158.628888 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -602.637027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.637027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.949219 (E_RNA) where: Base-Base interactions energy: -443.715 where: short stacking energy: -163.888 Base-Backbone interact. energy: -0.001 local terms energy: -159.232984 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.471 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: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -596.949194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.949194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.142090 (E_RNA) where: Base-Base interactions energy: -436.290 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.000 local terms energy: -160.851556 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -598.786871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.786871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.903494 (E_RNA) where: Base-Base interactions energy: -435.266 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.530 local terms energy: -163.106892 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -51.702 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: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -544.998943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.998943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.406275 (E_RNA) where: Base-Base interactions energy: -401.247 where: short stacking energy: -147.078 Base-Backbone interact. energy: 0.679 local terms energy: -144.838664 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -541.310422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.310422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.509836 (E_RNA) where: Base-Base interactions energy: -400.334 where: short stacking energy: -140.946 Base-Backbone interact. energy: 0.734 local terms energy: -141.910401 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -510.709246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.709246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.987783 (E_RNA) where: Base-Base interactions energy: -380.602 where: short stacking energy: -143.337 Base-Backbone interact. energy: -0.070 local terms energy: -131.316260 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -522.122024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.122024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.115627 (E_RNA) where: Base-Base interactions energy: -396.088 where: short stacking energy: -142.618 Base-Backbone interact. energy: -0.025 local terms energy: -127.002344 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -499.597416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.597416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.471963 (E_RNA) where: Base-Base interactions energy: -379.405 where: short stacking energy: -139.494 Base-Backbone interact. energy: 2.480 local terms energy: -123.864392 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -486.846281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.846281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.852668 (E_RNA) where: Base-Base interactions energy: -359.760 where: short stacking energy: -125.697 Base-Backbone interact. energy: 1.577 local terms energy: -129.670210 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -600.388540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.388540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.548153 (E_RNA) where: Base-Base interactions energy: -444.140 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.001 local terms energy: -156.407444 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -593.518914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.518914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.714885 (E_RNA) where: Base-Base interactions energy: -437.074 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.535 local terms energy: -156.105813 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -49.572 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: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -598.158402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.158402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.320520 (E_RNA) where: Base-Base interactions energy: -426.641 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.000 local terms energy: -171.678841 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -52.333 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: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -590.936919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.936919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.063905 (E_RNA) where: Base-Base interactions energy: -431.625 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.044 local terms energy: -159.395290 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -540.390188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.390188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.769013 (E_RNA) where: Base-Base interactions energy: -408.012 where: short stacking energy: -145.847 Base-Backbone interact. energy: -0.193 local terms energy: -132.564518 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -535.375848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.375848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.971036 (E_RNA) where: Base-Base interactions energy: -392.875 where: short stacking energy: -140.532 Base-Backbone interact. energy: 2.838 local terms energy: -145.934083 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -36.748 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: 252 Temperature: 1.200000 Total energy: -513.417683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.417683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.906468 (E_RNA) where: Base-Base interactions energy: -385.211 where: short stacking energy: -133.392 Base-Backbone interact. energy: 0.816 local terms energy: -129.511241 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -505.131509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.131509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.963729 (E_RNA) where: Base-Base interactions energy: -368.098 where: short stacking energy: -138.898 Base-Backbone interact. energy: 1.264 local terms energy: -140.129403 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 1.832 (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: 252 Temperature: 1.300000 Total energy: -489.739667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.739667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.085392 (E_RNA) where: Base-Base interactions energy: -358.620 where: short stacking energy: -132.333 Base-Backbone interact. energy: 3.130 local terms energy: -136.409959 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -459.759702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.759702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.957464 (E_RNA) where: Base-Base interactions energy: -338.826 where: short stacking energy: -121.119 Base-Backbone interact. energy: -0.416 local terms energy: -125.715727 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -33.482 Dist. restrs. and SS energy: 5.198 (S_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: 253 Temperature: 0.900000 Total energy: -614.277762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.277762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.384348 (E_RNA) where: Base-Base interactions energy: -447.728 where: short stacking energy: -171.494 Base-Backbone interact. energy: -0.000 local terms energy: -166.656528 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -49.368 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: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -605.318381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.318381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.522914 (E_RNA) where: Base-Base interactions energy: -441.690 where: short stacking energy: -170.622 Base-Backbone interact. energy: -0.001 local terms energy: -163.832112 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -50.411 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: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -591.370282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.370282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.810979 (E_RNA) where: Base-Base interactions energy: -433.094 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.010 local terms energy: -158.707230 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -49.718 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: 253 Temperature: 1.050000 Total energy: -588.711702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.711702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.286041 (E_RNA) where: Base-Base interactions energy: -434.719 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.001 local terms energy: -154.565642 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -536.679938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.679938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.990247 (E_RNA) where: Base-Base interactions energy: -401.790 where: short stacking energy: -143.987 Base-Backbone interact. energy: 0.590 local terms energy: -135.790477 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -39.644 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: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -544.975525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.975525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.272594 (E_RNA) where: Base-Base interactions energy: -398.101 where: short stacking energy: -145.448 Base-Backbone interact. energy: 2.508 local terms energy: -149.678683 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -40.906 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: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -530.851899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.851899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.092665 (E_RNA) where: Base-Base interactions energy: -395.676 where: short stacking energy: -142.230 Base-Backbone interact. energy: -0.022 local terms energy: -135.394489 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -39.435 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: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -515.843654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.843654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.328985 (E_RNA) where: Base-Base interactions energy: -388.632 where: short stacking energy: -141.695 Base-Backbone interact. energy: 1.635 local terms energy: -131.407923 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -491.616770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.616770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.808945 (E_RNA) where: Base-Base interactions energy: -362.416 where: short stacking energy: -131.651 Base-Backbone interact. energy: -0.101 local terms energy: -131.292722 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -36.390 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: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -486.681571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.681571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.271299 (E_RNA) where: Base-Base interactions energy: -363.839 where: short stacking energy: -130.857 Base-Backbone interact. energy: 0.289 local terms energy: -125.720477 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 2.590 (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: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -608.449429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.449429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.693403 (E_RNA) where: Base-Base interactions energy: -443.158 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.000 local terms energy: -165.534997 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -604.086800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.086800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.218229 (E_RNA) where: Base-Base interactions energy: -443.165 where: short stacking energy: -171.412 Base-Backbone interact. energy: -0.001 local terms energy: -161.053007 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -606.054297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.054297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.079573 (E_RNA) where: Base-Base interactions energy: -439.975 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.042 local terms energy: -166.062791 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -578.674171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.674171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.014778 (E_RNA) where: Base-Base interactions energy: -430.321 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.000 local terms energy: -148.693157 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -46.707 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: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -530.823195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.823195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.528278 (E_RNA) where: Base-Base interactions energy: -397.223 where: short stacking energy: -153.058 Base-Backbone interact. energy: -0.886 local terms energy: -134.419597 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -540.206839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.206839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.861389 (E_RNA) where: Base-Base interactions energy: -408.943 where: short stacking energy: -150.556 Base-Backbone interact. energy: -1.084 local terms energy: -130.833952 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -543.105550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.105550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.001854 (E_RNA) where: Base-Base interactions energy: -410.579 where: short stacking energy: -154.398 Base-Backbone interact. energy: 2.038 local terms energy: -135.460742 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -42.463 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: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -518.947581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.947581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.531991 (E_RNA) where: Base-Base interactions energy: -385.977 where: short stacking energy: -143.601 Base-Backbone interact. energy: -0.658 local terms energy: -132.897047 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -500.610247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.610247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.036390 (E_RNA) where: Base-Base interactions energy: -377.052 where: short stacking energy: -137.757 Base-Backbone interact. energy: -0.987 local terms energy: -123.998036 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -500.326041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.326041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.231977 (E_RNA) where: Base-Base interactions energy: -382.436 where: short stacking energy: -139.173 Base-Backbone interact. energy: 1.852 local terms energy: -120.648110 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -35.731 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: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -608.996432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.996432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.267897 (E_RNA) where: Base-Base interactions energy: -439.583 where: short stacking energy: -171.718 Base-Backbone interact. energy: -0.000 local terms energy: -169.684643 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -600.721377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.721377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.125291 (E_RNA) where: Base-Base interactions energy: -441.900 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.004 local terms energy: -159.221472 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -593.557362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.557362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.675080 (E_RNA) where: Base-Base interactions energy: -433.352 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.001 local terms energy: -160.322291 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -49.710 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: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -567.525104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.525104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.040578 (E_RNA) where: Base-Base interactions energy: -420.744 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.004 local terms energy: -147.292904 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -48.650 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: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -539.676146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.676146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.485872 (E_RNA) where: Base-Base interactions energy: -394.347 where: short stacking energy: -146.067 Base-Backbone interact. energy: 0.240 local terms energy: -147.378727 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -534.289739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.289739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.475689 (E_RNA) where: Base-Base interactions energy: -398.917 where: short stacking energy: -141.993 Base-Backbone interact. energy: 1.574 local terms energy: -138.132790 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -531.704470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.704470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.066033 (E_RNA) where: Base-Base interactions energy: -388.434 where: short stacking energy: -148.091 Base-Backbone interact. energy: 1.787 local terms energy: -146.419330 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -512.390613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.390613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.882866 (E_RNA) where: Base-Base interactions energy: -376.229 where: short stacking energy: -131.559 Base-Backbone interact. energy: 1.309 local terms energy: -137.962398 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -495.985518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.985518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.417380 (E_RNA) where: Base-Base interactions energy: -373.043 where: short stacking energy: -138.227 Base-Backbone interact. energy: -0.915 local terms energy: -123.460046 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -505.154332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.154332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.556513 (E_RNA) where: Base-Base interactions energy: -371.372 where: short stacking energy: -134.964 Base-Backbone interact. energy: 5.028 local terms energy: -140.213389 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -604.107017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.107017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.525905 (E_RNA) where: Base-Base interactions energy: -442.576 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.001 local terms energy: -162.921062 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -594.101172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.101172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.569822 (E_RNA) where: Base-Base interactions energy: -432.486 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.162 local terms energy: -161.935233 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -597.271507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.271507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.931312 (E_RNA) where: Base-Base interactions energy: -434.728 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.001 local terms energy: -163.202433 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -582.013632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.013632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.573325 (E_RNA) where: Base-Base interactions energy: -439.542 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.042 local terms energy: -142.989958 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -545.788593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.788593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.441397 (E_RNA) where: Base-Base interactions energy: -397.442 where: short stacking energy: -149.335 Base-Backbone interact. energy: 2.714 local terms energy: -151.713707 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -41.340 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: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -530.098449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.098449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.557834 (E_RNA) where: Base-Base interactions energy: -399.079 where: short stacking energy: -141.712 Base-Backbone interact. energy: 0.677 local terms energy: -132.155898 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -39.835 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: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -519.385381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.385381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.022893 (E_RNA) where: Base-Base interactions energy: -386.555 where: short stacking energy: -147.408 Base-Backbone interact. energy: 0.052 local terms energy: -138.760743 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -512.269186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.269186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.743295 (E_RNA) where: Base-Base interactions energy: -373.875 where: short stacking energy: -143.440 Base-Backbone interact. energy: 2.078 local terms energy: -141.945788 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -511.974267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.974267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.354382 (E_RNA) where: Base-Base interactions energy: -374.517 where: short stacking energy: -134.517 Base-Backbone interact. energy: 0.543 local terms energy: -141.380888 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -478.317186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.317186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.205957 (E_RNA) where: Base-Base interactions energy: -358.392 where: short stacking energy: -129.683 Base-Backbone interact. energy: -0.181 local terms energy: -120.632839 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -608.020608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.020608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.389544 (E_RNA) where: Base-Base interactions energy: -435.402 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.000 local terms energy: -172.987453 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -50.228 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: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -600.391549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.391549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.607373 (E_RNA) where: Base-Base interactions energy: -438.215 where: short stacking energy: -166.589 Base-Backbone interact. energy: -0.298 local terms energy: -162.094221 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -49.806 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: 257 Temperature: 1.000000 Total energy: -589.185203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.185203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.551629 (E_RNA) where: Base-Base interactions energy: -431.145 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.003 local terms energy: -158.403307 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -48.178 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: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -579.804783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.804783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.052190 (E_RNA) where: Base-Base interactions energy: -422.622 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.001 local terms energy: -157.429565 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -554.868795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.868795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.251389 (E_RNA) where: Base-Base interactions energy: -409.284 where: short stacking energy: -157.170 Base-Backbone interact. energy: -1.499 local terms energy: -144.467915 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -542.216067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.216067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.968359 (E_RNA) where: Base-Base interactions energy: -395.639 where: short stacking energy: -149.463 Base-Backbone interact. energy: 0.131 local terms energy: -148.145970 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -524.587990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.587990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.127454 (E_RNA) where: Base-Base interactions energy: -381.302 where: short stacking energy: -129.202 Base-Backbone interact. energy: 1.222 local terms energy: -145.046914 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -35.851 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: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -518.305424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.305424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.477824 (E_RNA) where: Base-Base interactions energy: -387.184 where: short stacking energy: -132.609 Base-Backbone interact. energy: 2.548 local terms energy: -133.842007 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -40.276 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: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -511.993294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.993294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.525817 (E_RNA) where: Base-Base interactions energy: -382.661 where: short stacking energy: -139.512 Base-Backbone interact. energy: 0.354 local terms energy: -130.218897 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -481.834698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.834698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.541983 (E_RNA) where: Base-Base interactions energy: -355.984 where: short stacking energy: -129.577 Base-Backbone interact. energy: 0.001 local terms energy: -130.559321 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -608.275215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.275215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.697234 (E_RNA) where: Base-Base interactions energy: -442.815 where: short stacking energy: -167.534 Base-Backbone interact. energy: -0.006 local terms energy: -165.875838 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -606.879097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.879097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.181947 (E_RNA) where: Base-Base interactions energy: -435.753 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.001 local terms energy: -171.427786 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -51.706 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: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -597.259660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.259660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.579198 (E_RNA) where: Base-Base interactions energy: -440.850 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.001 local terms energy: -156.728643 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -580.407312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.407312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.609372 (E_RNA) where: Base-Base interactions energy: -437.811 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.012 local terms energy: -142.786667 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -559.160050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.160050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.869690 (E_RNA) where: Base-Base interactions energy: -405.851 where: short stacking energy: -144.522 Base-Backbone interact. energy: 0.476 local terms energy: -154.494343 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -41.864 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: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -542.680551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.680551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.181883 (E_RNA) where: Base-Base interactions energy: -408.634 where: short stacking energy: -149.988 Base-Backbone interact. energy: 0.088 local terms energy: -134.636442 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -532.623661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.623661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.163404 (E_RNA) where: Base-Base interactions energy: -393.869 where: short stacking energy: -139.285 Base-Backbone interact. energy: -0.390 local terms energy: -138.904125 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -514.593439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.593439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.028277 (E_RNA) where: Base-Base interactions energy: -377.099 where: short stacking energy: -139.947 Base-Backbone interact. energy: 1.890 local terms energy: -140.818609 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -39.703 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: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -490.044562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.044562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.857485 (E_RNA) where: Base-Base interactions energy: -374.213 where: short stacking energy: -138.565 Base-Backbone interact. energy: 1.952 local terms energy: -119.596399 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 1.813 (S_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: 258 Temperature: 1.350000 Total energy: -478.898806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.898806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.873039 (E_RNA) where: Base-Base interactions energy: -363.220 where: short stacking energy: -133.904 Base-Backbone interact. energy: -0.010 local terms energy: -118.642853 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -13.882 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -611.809077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.809077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.005192 (E_RNA) where: Base-Base interactions energy: -446.200 where: short stacking energy: -175.825 Base-Backbone interact. energy: -0.044 local terms energy: -165.761239 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -51.524 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: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -601.232506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.232506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.464067 (E_RNA) where: Base-Base interactions energy: -442.051 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.001 local terms energy: -159.411883 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -588.372749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.372749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.468007 (E_RNA) where: Base-Base interactions energy: -430.846 where: short stacking energy: -161.525 Base-Backbone interact. energy: -0.006 local terms energy: -157.615407 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -48.426 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: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -576.997975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.997975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.210799 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.042 local terms energy: -151.593521 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -46.807 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: 259 Temperature: 1.100000 Total energy: -557.510897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.510897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.105559 (E_RNA) where: Base-Base interactions energy: -420.475 where: short stacking energy: -158.404 Base-Backbone interact. energy: -0.649 local terms energy: -136.981548 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -43.242 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: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -541.899883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.899883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.234477 (E_RNA) where: Base-Base interactions energy: -403.078 where: short stacking energy: -146.848 Base-Backbone interact. energy: 0.346 local terms energy: -139.503298 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -530.626683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.626683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.319102 (E_RNA) where: Base-Base interactions energy: -397.951 where: short stacking energy: -139.678 Base-Backbone interact. energy: 4.562 local terms energy: -137.929606 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -505.841744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.841744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.153653 (E_RNA) where: Base-Base interactions energy: -375.257 where: short stacking energy: -139.212 Base-Backbone interact. energy: 0.348 local terms energy: -133.245235 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -497.361731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.361731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.922278 (E_RNA) where: Base-Base interactions energy: -385.245 where: short stacking energy: -146.504 Base-Backbone interact. energy: 0.632 local terms energy: -113.309669 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -481.534396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.534396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.198578 (E_RNA) where: Base-Base interactions energy: -371.272 where: short stacking energy: -133.858 Base-Backbone interact. energy: 0.075 local terms energy: -111.001435 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -37.159 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: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -609.684712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.684712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.818934 (E_RNA) where: Base-Base interactions energy: -452.522 where: short stacking energy: -174.697 Base-Backbone interact. energy: -0.001 local terms energy: -157.295072 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -609.453162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.453162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.537206 (E_RNA) where: Base-Base interactions energy: -439.572 where: short stacking energy: -171.643 Base-Backbone interact. energy: -0.158 local terms energy: -169.806672 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -591.025218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.025218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.184684 (E_RNA) where: Base-Base interactions energy: -436.120 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.157 local terms energy: -155.017656 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -595.502892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.502892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.766210 (E_RNA) where: Base-Base interactions energy: -441.297 where: short stacking energy: -169.020 Base-Backbone interact. energy: -0.044 local terms energy: -154.425982 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -48.702 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: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -529.953657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.953657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.137262 (E_RNA) where: Base-Base interactions energy: -394.028 where: short stacking energy: -138.136 Base-Backbone interact. energy: -0.290 local terms energy: -135.818852 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -524.969696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.969696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.958311 (E_RNA) where: Base-Base interactions energy: -385.249 where: short stacking energy: -135.119 Base-Backbone interact. energy: -0.881 local terms energy: -139.828308 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 0.989 (S_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: 260 Temperature: 1.200000 Total energy: -529.687040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.687040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.853551 (E_RNA) where: Base-Base interactions energy: -398.107 where: short stacking energy: -143.250 Base-Backbone interact. energy: 4.560 local terms energy: -136.306167 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -39.593 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: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -517.951250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.951250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.810424 (E_RNA) where: Base-Base interactions energy: -390.086 where: short stacking energy: -145.432 Base-Backbone interact. energy: 2.185 local terms energy: -139.908933 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 9.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -501.103352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.103352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.217699 (E_RNA) where: Base-Base interactions energy: -364.548 where: short stacking energy: -135.101 Base-Backbone interact. energy: -0.836 local terms energy: -136.833280 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -465.463007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.463007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.418493 (E_RNA) where: Base-Base interactions energy: -355.399 where: short stacking energy: -131.518 Base-Backbone interact. energy: 2.048 local terms energy: -115.067563 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -610.965007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.965007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.060531 (E_RNA) where: Base-Base interactions energy: -446.768 where: short stacking energy: -172.898 Base-Backbone interact. energy: -0.004 local terms energy: -164.289024 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -51.554 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: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -602.195627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.195627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.368344 (E_RNA) where: Base-Base interactions energy: -435.827 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.001 local terms energy: -166.540968 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -49.137 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: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -594.067033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.067033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.161765 (E_RNA) where: Base-Base interactions energy: -437.046 where: short stacking energy: -169.408 Base-Backbone interact. energy: -0.001 local terms energy: -157.114650 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -50.996 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: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -591.198173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.198173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.937452 (E_RNA) where: Base-Base interactions energy: -436.564 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.296 local terms energy: -155.077357 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -49.585 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: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -541.789640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.789640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.104783 (E_RNA) where: Base-Base interactions energy: -395.915 where: short stacking energy: -141.132 Base-Backbone interact. energy: -1.036 local terms energy: -147.153690 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -41.955 Dist. restrs. and SS energy: 2.315 (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: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -540.706002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.706002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.221450 (E_RNA) where: Base-Base interactions energy: -404.448 where: short stacking energy: -144.527 Base-Backbone interact. energy: 0.564 local terms energy: -137.337330 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -518.287063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.287063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.774460 (E_RNA) where: Base-Base interactions energy: -396.424 where: short stacking energy: -143.983 Base-Backbone interact. energy: -0.083 local terms energy: -122.268182 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -39.264 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: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -516.400229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.400229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.221763 (E_RNA) where: Base-Base interactions energy: -388.139 where: short stacking energy: -149.653 Base-Backbone interact. energy: -0.563 local terms energy: -128.519088 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -39.228 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: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -521.052948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.052948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.790281 (E_RNA) where: Base-Base interactions energy: -382.821 where: short stacking energy: -138.210 Base-Backbone interact. energy: -1.375 local terms energy: -137.594563 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -38.808 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: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -496.134324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.134324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.679314 (E_RNA) where: Base-Base interactions energy: -367.331 where: short stacking energy: -136.012 Base-Backbone interact. energy: -0.611 local terms energy: -128.737960 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -35.087 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: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -610.365873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.365873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.554761 (E_RNA) where: Base-Base interactions energy: -445.393 where: short stacking energy: -171.223 Base-Backbone interact. energy: 0.240 local terms energy: -165.402408 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -606.044125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.044125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.295957 (E_RNA) where: Base-Base interactions energy: -447.384 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.000 local terms energy: -158.911629 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -50.034 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: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -594.471231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.471231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.669828 (E_RNA) where: Base-Base interactions energy: -443.558 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.001 local terms energy: -151.111591 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -48.151 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: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -583.469308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.469308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.362859 (E_RNA) where: Base-Base interactions energy: -432.387 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.012 local terms energy: -151.963794 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -47.496 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: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -552.307156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.307156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.922794 (E_RNA) where: Base-Base interactions energy: -403.915 where: short stacking energy: -146.382 Base-Backbone interact. energy: -0.331 local terms energy: -148.677037 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -539.301850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.301850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.599398 (E_RNA) where: Base-Base interactions energy: -398.587 where: short stacking energy: -143.046 Base-Backbone interact. energy: 0.856 local terms energy: -141.867800 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -38.703 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: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -532.333733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.333733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.117128 (E_RNA) where: Base-Base interactions energy: -404.136 where: short stacking energy: -150.178 Base-Backbone interact. energy: 0.864 local terms energy: -129.844777 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -496.823792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.823792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.102001 (E_RNA) where: Base-Base interactions energy: -369.229 where: short stacking energy: -132.985 Base-Backbone interact. energy: 2.583 local terms energy: -131.456019 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -520.008402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.008402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.186024 (E_RNA) where: Base-Base interactions energy: -386.668 where: short stacking energy: -138.903 Base-Backbone interact. energy: 1.733 local terms energy: -136.250477 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -491.646568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.646568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.930168 (E_RNA) where: Base-Base interactions energy: -359.448 where: short stacking energy: -128.382 Base-Backbone interact. energy: -1.337 local terms energy: -132.145702 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -603.585377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.585377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.778931 (E_RNA) where: Base-Base interactions energy: -443.135 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.014 local terms energy: -160.629831 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -600.968873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.968873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.064052 (E_RNA) where: Base-Base interactions energy: -440.283 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.002 local terms energy: -160.778483 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -50.583 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: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -601.594321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.594321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.795803 (E_RNA) where: Base-Base interactions energy: -440.745 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.295 local terms energy: -160.755604 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -583.722566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.722566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.847483 (E_RNA) where: Base-Base interactions energy: -427.489 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.001 local terms energy: -156.357378 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -48.593 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: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -545.947223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.947223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.915394 (E_RNA) where: Base-Base interactions energy: -401.741 where: short stacking energy: -151.328 Base-Backbone interact. energy: 0.431 local terms energy: -145.605290 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -517.930465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.930465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.406184 (E_RNA) where: Base-Base interactions energy: -377.747 where: short stacking energy: -138.044 Base-Backbone interact. energy: -0.024 local terms energy: -141.635254 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -541.108781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.108781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.122035 (E_RNA) where: Base-Base interactions energy: -404.435 where: short stacking energy: -147.141 Base-Backbone interact. energy: -0.402 local terms energy: -137.284519 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -514.582873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.582873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.385294 (E_RNA) where: Base-Base interactions energy: -385.454 where: short stacking energy: -136.804 Base-Backbone interact. energy: 1.775 local terms energy: -132.891908 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -512.173929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.173929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.609007 (E_RNA) where: Base-Base interactions energy: -378.727 where: short stacking energy: -134.264 Base-Backbone interact. energy: 0.048 local terms energy: -134.930254 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -39.888 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: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -501.738632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.738632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.358852 (E_RNA) where: Base-Base interactions energy: -374.548 where: short stacking energy: -134.565 Base-Backbone interact. energy: 0.124 local terms energy: -127.934449 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -37.962 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: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -608.468657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.468657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.513840 (E_RNA) where: Base-Base interactions energy: -449.192 where: short stacking energy: -172.856 Base-Backbone interact. energy: -0.011 local terms energy: -159.311050 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -603.343133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.343133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.585443 (E_RNA) where: Base-Base interactions energy: -443.461 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.002 local terms energy: -160.122413 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -591.001312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.001312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.713652 (E_RNA) where: Base-Base interactions energy: -429.369 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.180 local terms energy: -162.165280 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -51.496 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: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -593.972059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.972059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.120807 (E_RNA) where: Base-Base interactions energy: -439.233 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.826 local terms energy: -154.060971 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -517.399766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.399766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.722511 (E_RNA) where: Base-Base interactions energy: -396.455 where: short stacking energy: -139.772 Base-Backbone interact. energy: 3.595 local terms energy: -128.573017 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.711 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -530.348788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.348788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.679468 (E_RNA) where: Base-Base interactions energy: -391.804 where: short stacking energy: -140.727 Base-Backbone interact. energy: -0.746 local terms energy: -139.129719 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -533.450734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.450734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.956488 (E_RNA) where: Base-Base interactions energy: -401.941 where: short stacking energy: -146.553 Base-Backbone interact. energy: -0.426 local terms energy: -131.589211 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -533.251513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.251513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.149410 (E_RNA) where: Base-Base interactions energy: -397.414 where: short stacking energy: -139.434 Base-Backbone interact. energy: 2.500 local terms energy: -139.400923 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -503.883276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.883276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.024282 (E_RNA) where: Base-Base interactions energy: -382.349 where: short stacking energy: -137.455 Base-Backbone interact. energy: -0.165 local terms energy: -122.510128 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -476.484375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.484375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.519079 (E_RNA) where: Base-Base interactions energy: -361.618 where: short stacking energy: -122.384 Base-Backbone interact. energy: -0.600 local terms energy: -115.300918 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -611.715547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.715547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.273853 (E_RNA) where: Base-Base interactions energy: -442.635 where: short stacking energy: -164.670 Base-Backbone interact. energy: -0.016 local terms energy: -169.622110 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -50.419 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: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -594.859949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.859949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.946211 (E_RNA) where: Base-Base interactions energy: -443.179 where: short stacking energy: -172.043 Base-Backbone interact. energy: -0.004 local terms energy: -151.762840 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -591.471856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.471856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.588309 (E_RNA) where: Base-Base interactions energy: -429.692 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.008 local terms energy: -161.888812 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -592.906089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.906089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.180608 (E_RNA) where: Base-Base interactions energy: -428.046 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.003 local terms energy: -165.132053 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -528.892487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.892487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.475069 (E_RNA) where: Base-Base interactions energy: -398.095 where: short stacking energy: -144.627 Base-Backbone interact. energy: 3.510 local terms energy: -134.890805 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -527.389733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.389733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.400281 (E_RNA) where: Base-Base interactions energy: -400.603 where: short stacking energy: -142.149 Base-Backbone interact. energy: -2.715 local terms energy: -125.082238 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -525.046563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.046563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.952461 (E_RNA) where: Base-Base interactions energy: -397.785 where: short stacking energy: -146.419 Base-Backbone interact. energy: -1.548 local terms energy: -126.619874 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -39.874 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: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -531.521587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.521587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.307666 (E_RNA) where: Base-Base interactions energy: -401.292 where: short stacking energy: -149.866 Base-Backbone interact. energy: -0.057 local terms energy: -130.957906 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -38.552 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: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -496.779171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.779171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.346665 (E_RNA) where: Base-Base interactions energy: -374.928 where: short stacking energy: -136.192 Base-Backbone interact. energy: 3.219 local terms energy: -126.637585 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -40.237 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: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -488.873648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.873648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.632981 (E_RNA) where: Base-Base interactions energy: -376.497 where: short stacking energy: -141.185 Base-Backbone interact. energy: -1.240 local terms energy: -111.896054 where: bonds (distance) C4'-P energy: -10.109 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -36.966 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: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -610.477451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.477451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.626923 (E_RNA) where: Base-Base interactions energy: -444.791 where: short stacking energy: -171.332 Base-Backbone interact. energy: -0.004 local terms energy: -165.832322 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -49.961 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: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -599.790985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.790985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.816665 (E_RNA) where: Base-Base interactions energy: -441.425 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.043 local terms energy: -158.349231 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -609.817086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.817086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.926990 (E_RNA) where: Base-Base interactions energy: -439.162 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.122 local terms energy: -170.643225 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -588.521120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.521120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.721971 (E_RNA) where: Base-Base interactions energy: -440.888 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.004 local terms energy: -148.302345 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -538.598169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.598169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.981254 (E_RNA) where: Base-Base interactions energy: -401.908 where: short stacking energy: -144.519 Base-Backbone interact. energy: -0.462 local terms energy: -136.611151 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -529.678033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.678033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.254207 (E_RNA) where: Base-Base interactions energy: -390.082 where: short stacking energy: -144.017 Base-Backbone interact. energy: 0.690 local terms energy: -141.861807 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -39.670 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: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -547.930942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.930942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.088096 (E_RNA) where: Base-Base interactions energy: -401.964 where: short stacking energy: -142.939 Base-Backbone interact. energy: -0.969 local terms energy: -145.155150 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -40.972 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: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -529.635270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.635270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.222809 (E_RNA) where: Base-Base interactions energy: -399.485 where: short stacking energy: -141.025 Base-Backbone interact. energy: -0.555 local terms energy: -130.183411 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -485.716258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.716258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.493754 (E_RNA) where: Base-Base interactions energy: -362.324 where: short stacking energy: -136.233 Base-Backbone interact. energy: -0.813 local terms energy: -123.356181 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -496.737633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.737633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.013247 (E_RNA) where: Base-Base interactions energy: -359.054 where: short stacking energy: -136.418 Base-Backbone interact. energy: 2.606 local terms energy: -142.564873 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -42.951 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: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -619.209199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.209199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.451031 (E_RNA) where: Base-Base interactions energy: -450.801 where: short stacking energy: -171.912 Base-Backbone interact. energy: -0.001 local terms energy: -168.649240 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -50.201 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: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -600.350456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.350456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.575848 (E_RNA) where: Base-Base interactions energy: -446.401 where: short stacking energy: -173.743 Base-Backbone interact. energy: -0.003 local terms energy: -154.171459 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.941 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: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -593.137497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.137497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.507782 (E_RNA) where: Base-Base interactions energy: -435.134 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.003 local terms energy: -158.370762 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -586.437631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.437631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.780327 (E_RNA) where: Base-Base interactions energy: -431.401 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.005 local terms energy: -155.640305 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -545.692582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.692582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.573298 (E_RNA) where: Base-Base interactions energy: -401.265 where: short stacking energy: -146.994 Base-Backbone interact. energy: -0.326 local terms energy: -144.981631 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 0.881 (S_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: 267 Temperature: 1.150000 Total energy: -543.870797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.870797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.316245 (E_RNA) where: Base-Base interactions energy: -403.426 where: short stacking energy: -148.771 Base-Backbone interact. energy: 0.867 local terms energy: -141.757329 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -511.827196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.827196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.732335 (E_RNA) where: Base-Base interactions energy: -377.191 where: short stacking energy: -137.022 Base-Backbone interact. energy: 0.071 local terms energy: -135.612282 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -519.529767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.529767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.019163 (E_RNA) where: Base-Base interactions energy: -392.328 where: short stacking energy: -139.777 Base-Backbone interact. energy: 3.011 local terms energy: -130.702567 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -494.590346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.590346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.409430 (E_RNA) where: Base-Base interactions energy: -361.655 where: short stacking energy: -130.854 Base-Backbone interact. energy: -0.298 local terms energy: -133.456712 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -487.742830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.742830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.239948 (E_RNA) where: Base-Base interactions energy: -369.772 where: short stacking energy: -129.478 Base-Backbone interact. energy: 0.298 local terms energy: -122.766560 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 4.497 (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: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -609.689033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.689033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.495279 (E_RNA) where: Base-Base interactions energy: -443.517 where: short stacking energy: -169.861 Base-Backbone interact. energy: -0.574 local terms energy: -166.403390 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -51.053 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: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -598.349931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.349931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.358529 (E_RNA) where: Base-Base interactions energy: -439.665 where: short stacking energy: -171.180 Base-Backbone interact. energy: -0.241 local terms energy: -159.452135 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -586.230308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.230308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.585608 (E_RNA) where: Base-Base interactions energy: -434.932 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.007 local terms energy: -152.260108 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -598.074739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.074739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.543104 (E_RNA) where: Base-Base interactions energy: -443.180 where: short stacking energy: -171.747 Base-Backbone interact. energy: -0.001 local terms energy: -155.362758 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -48.831 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: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -544.537870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.537870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.083767 (E_RNA) where: Base-Base interactions energy: -408.030 where: short stacking energy: -149.791 Base-Backbone interact. energy: -0.279 local terms energy: -136.775059 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -539.901976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.901976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.860746 (E_RNA) where: Base-Base interactions energy: -386.091 where: short stacking energy: -143.649 Base-Backbone interact. energy: -1.685 local terms energy: -153.083822 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -522.134028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.134028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.214388 (E_RNA) where: Base-Base interactions energy: -388.153 where: short stacking energy: -143.964 Base-Backbone interact. energy: -0.592 local terms energy: -134.469136 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -39.084 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: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -521.280441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.280441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.217492 (E_RNA) where: Base-Base interactions energy: -392.841 where: short stacking energy: -137.871 Base-Backbone interact. energy: -0.777 local terms energy: -129.599420 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -507.798670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.798670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.489197 (E_RNA) where: Base-Base interactions energy: -373.861 where: short stacking energy: -136.634 Base-Backbone interact. energy: 1.267 local terms energy: -135.895208 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -39.541 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: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -475.616414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.616414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.961421 (E_RNA) where: Base-Base interactions energy: -347.390 where: short stacking energy: -122.897 Base-Backbone interact. energy: -0.385 local terms energy: -131.186677 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -619.364731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.364731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.364731 (E_RNA) where: Base-Base interactions energy: -447.015 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.000 local terms energy: -172.349137 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -50.999 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: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -599.528107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.528107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.035352 (E_RNA) where: Base-Base interactions energy: -428.359 where: short stacking energy: -161.963 Base-Backbone interact. energy: -0.001 local terms energy: -171.675180 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -49.244 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: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -589.027782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.027782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.373330 (E_RNA) where: Base-Base interactions energy: -440.310 where: short stacking energy: -169.033 Base-Backbone interact. energy: -0.128 local terms energy: -149.019909 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -588.954469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.954469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.381719 (E_RNA) where: Base-Base interactions energy: -432.910 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.001 local terms energy: -156.470309 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -46.582 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: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -555.105650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.105650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.917985 (E_RNA) where: Base-Base interactions energy: -410.489 where: short stacking energy: -149.152 Base-Backbone interact. energy: 0.645 local terms energy: -146.074246 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -525.432456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.432456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.233122 (E_RNA) where: Base-Base interactions energy: -390.130 where: short stacking energy: -140.048 Base-Backbone interact. energy: 1.164 local terms energy: -137.267287 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -526.394285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.394285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.400430 (E_RNA) where: Base-Base interactions energy: -392.275 where: short stacking energy: -145.722 Base-Backbone interact. energy: -0.273 local terms energy: -134.852210 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -522.620882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.620882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.263456 (E_RNA) where: Base-Base interactions energy: -398.215 where: short stacking energy: -146.965 Base-Backbone interact. energy: -0.564 local terms energy: -124.484360 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -38.293 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: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -524.151164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.151164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.760105 (E_RNA) where: Base-Base interactions energy: -386.859 where: short stacking energy: -145.617 Base-Backbone interact. energy: 2.525 local terms energy: -140.426967 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -42.002 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: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -510.003965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.003965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.722521 (E_RNA) where: Base-Base interactions energy: -388.112 where: short stacking energy: -143.791 Base-Backbone interact. energy: -0.047 local terms energy: -122.563674 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -39.601 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: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -613.310540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.310540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.599703 (E_RNA) where: Base-Base interactions energy: -445.186 where: short stacking energy: -170.174 Base-Backbone interact. energy: -0.001 local terms energy: -168.413226 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -601.912332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.912332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.409939 (E_RNA) where: Base-Base interactions energy: -440.817 where: short stacking energy: -171.747 Base-Backbone interact. energy: -0.001 local terms energy: -161.592141 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -594.576300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.576300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.620508 (E_RNA) where: Base-Base interactions energy: -433.891 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.165 local terms energy: -160.564282 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -590.316038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.316038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.676230 (E_RNA) where: Base-Base interactions energy: -424.395 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.001 local terms energy: -166.281025 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -528.047103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.047103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.526572 (E_RNA) where: Base-Base interactions energy: -391.323 where: short stacking energy: -139.419 Base-Backbone interact. energy: -0.396 local terms energy: -136.807485 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -39.445 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: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -539.744774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.744774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.472379 (E_RNA) where: Base-Base interactions energy: -401.674 where: short stacking energy: -142.143 Base-Backbone interact. energy: -0.448 local terms energy: -138.349675 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -516.556248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.556248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.530443 (E_RNA) where: Base-Base interactions energy: -393.231 where: short stacking energy: -150.483 Base-Backbone interact. energy: -0.648 local terms energy: -124.651505 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 1.974 (S_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: 270 Temperature: 1.250000 Total energy: -515.552789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.552789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.020284 (E_RNA) where: Base-Base interactions energy: -388.655 where: short stacking energy: -146.849 Base-Backbone interact. energy: -0.435 local terms energy: -129.071203 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -532.952717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.952717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.989606 (E_RNA) where: Base-Base interactions energy: -390.605 where: short stacking energy: -139.983 Base-Backbone interact. energy: 1.777 local terms energy: -145.162105 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -484.786801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.786801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.760264 (E_RNA) where: Base-Base interactions energy: -373.721 where: short stacking energy: -132.213 Base-Backbone interact. energy: 0.985 local terms energy: -113.024227 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -609.768900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.768900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.836418 (E_RNA) where: Base-Base interactions energy: -445.943 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.165 local terms energy: -163.728896 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -50.388 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: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -607.172161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.172161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.333954 (E_RNA) where: Base-Base interactions energy: -438.691 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.000 local terms energy: -168.642214 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -587.351796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.351796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.498076 (E_RNA) where: Base-Base interactions energy: -430.789 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.313 local terms energy: -156.395756 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -595.526186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.526186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.986410 (E_RNA) where: Base-Base interactions energy: -445.669 where: short stacking energy: -175.540 Base-Backbone interact. energy: -0.002 local terms energy: -150.315439 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -534.771463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.771463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.931014 (E_RNA) where: Base-Base interactions energy: -390.858 where: short stacking energy: -144.433 Base-Backbone interact. energy: -1.076 local terms energy: -144.996312 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -541.574569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.574569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.799731 (E_RNA) where: Base-Base interactions energy: -401.110 where: short stacking energy: -142.857 Base-Backbone interact. energy: -0.461 local terms energy: -141.228778 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 1.225 (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: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -519.151005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.151005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.829994 (E_RNA) where: Base-Base interactions energy: -384.428 where: short stacking energy: -146.470 Base-Backbone interact. energy: -0.686 local terms energy: -135.716747 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -37.929 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: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -523.603822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.603822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.914003 (E_RNA) where: Base-Base interactions energy: -387.434 where: short stacking energy: -138.603 Base-Backbone interact. energy: -1.029 local terms energy: -135.451079 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -509.008210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.008210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.132976 (E_RNA) where: Base-Base interactions energy: -380.196 where: short stacking energy: -138.187 Base-Backbone interact. energy: 0.632 local terms energy: -134.569096 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 5.125 (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: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -485.708642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.708642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.251003 (E_RNA) where: Base-Base interactions energy: -353.297 where: short stacking energy: -129.602 Base-Backbone interact. energy: 1.408 local terms energy: -136.362427 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -622.542141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.542141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.067370 (E_RNA) where: Base-Base interactions energy: -450.905 where: short stacking energy: -172.384 Base-Backbone interact. energy: -0.246 local terms energy: -171.916562 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -51.947 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: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -608.035344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.035344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.270633 (E_RNA) where: Base-Base interactions energy: -444.020 where: short stacking energy: -170.673 Base-Backbone interact. energy: -0.001 local terms energy: -164.249506 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -52.037 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: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -597.403212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.403212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.713850 (E_RNA) where: Base-Base interactions energy: -438.173 where: short stacking energy: -171.745 Base-Backbone interact. energy: -0.003 local terms energy: -159.537853 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -52.689 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -578.412206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.412206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.711464 (E_RNA) where: Base-Base interactions energy: -433.845 where: short stacking energy: -164.814 Base-Backbone interact. energy: -0.010 local terms energy: -144.855869 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -548.292659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.292659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.192916 (E_RNA) where: Base-Base interactions energy: -397.942 where: short stacking energy: -133.427 Base-Backbone interact. energy: 0.168 local terms energy: -151.419404 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -529.262051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.262051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.229565 (E_RNA) where: Base-Base interactions energy: -393.399 where: short stacking energy: -150.619 Base-Backbone interact. energy: 3.882 local terms energy: -140.712870 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -515.629112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.629112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.758653 (E_RNA) where: Base-Base interactions energy: -373.519 where: short stacking energy: -135.327 Base-Backbone interact. energy: 0.658 local terms energy: -145.169999 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -505.260004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.260004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.050584 (E_RNA) where: Base-Base interactions energy: -388.307 where: short stacking energy: -143.213 Base-Backbone interact. energy: -0.208 local terms energy: -117.535936 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -504.637033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.637033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.684935 (E_RNA) where: Base-Base interactions energy: -374.998 where: short stacking energy: -134.704 Base-Backbone interact. energy: -1.685 local terms energy: -130.636907 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -468.703314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.703314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.965628 (E_RNA) where: Base-Base interactions energy: -356.744 where: short stacking energy: -130.734 Base-Backbone interact. energy: 0.266 local terms energy: -113.487461 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -611.633627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.633627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.827440 (E_RNA) where: Base-Base interactions energy: -445.871 where: short stacking energy: -173.132 Base-Backbone interact. energy: -0.041 local terms energy: -165.914955 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -48.415 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: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -603.052793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.052793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.164550 (E_RNA) where: Base-Base interactions energy: -436.899 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.000 local terms energy: -166.264720 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -49.042 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: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -600.040088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.040088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.256728 (E_RNA) where: Base-Base interactions energy: -437.535 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.011 local terms energy: -163.582403 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -588.529754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.529754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.988076 (E_RNA) where: Base-Base interactions energy: -434.218 where: short stacking energy: -167.096 Base-Backbone interact. energy: -1.247 local terms energy: -155.920742 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.398 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -546.330359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.330359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.962525 (E_RNA) where: Base-Base interactions energy: -406.904 where: short stacking energy: -149.684 Base-Backbone interact. energy: 0.124 local terms energy: -140.182671 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -529.570958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.570958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.910425 (E_RNA) where: Base-Base interactions energy: -408.385 where: short stacking energy: -151.363 Base-Backbone interact. energy: 3.037 local terms energy: -124.563104 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -38.885 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: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -523.346154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.346154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.105440 (E_RNA) where: Base-Base interactions energy: -387.313 where: short stacking energy: -139.573 Base-Backbone interact. energy: 1.494 local terms energy: -138.286529 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -518.459464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.459464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.317955 (E_RNA) where: Base-Base interactions energy: -388.113 where: short stacking energy: -141.183 Base-Backbone interact. energy: -0.032 local terms energy: -131.268106 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -504.012599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.012599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.927892 (E_RNA) where: Base-Base interactions energy: -371.819 where: short stacking energy: -125.257 Base-Backbone interact. energy: 0.061 local terms energy: -133.169100 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -38.161 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: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -503.004105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.004105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.504086 (E_RNA) where: Base-Base interactions energy: -372.561 where: short stacking energy: -143.978 Base-Backbone interact. energy: -0.395 local terms energy: -131.547943 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -610.368444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.368444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.781297 (E_RNA) where: Base-Base interactions energy: -452.870 where: short stacking energy: -175.586 Base-Backbone interact. energy: -0.041 local terms energy: -159.046270 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -606.422021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.422021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.558961 (E_RNA) where: Base-Base interactions energy: -444.575 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.001 local terms energy: -161.982370 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -53.105 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: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -591.839218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.839218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.257930 (E_RNA) where: Base-Base interactions energy: -438.267 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.001 local terms energy: -153.990004 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -601.659872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.659872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.040647 (E_RNA) where: Base-Base interactions energy: -432.438 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.123 local terms energy: -169.702309 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.381 (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: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -525.182829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.182829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.225266 (E_RNA) where: Base-Base interactions energy: -385.771 where: short stacking energy: -149.552 Base-Backbone interact. energy: 2.052 local terms energy: -143.506814 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -535.963465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.963465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.561760 (E_RNA) where: Base-Base interactions energy: -396.209 where: short stacking energy: -142.279 Base-Backbone interact. energy: 0.082 local terms energy: -140.435263 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -532.812845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.812845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.075899 (E_RNA) where: Base-Base interactions energy: -398.044 where: short stacking energy: -149.029 Base-Backbone interact. energy: -0.438 local terms energy: -135.593312 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -41.477 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: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -508.789161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.789161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.627839 (E_RNA) where: Base-Base interactions energy: -372.664 where: short stacking energy: -137.905 Base-Backbone interact. energy: 1.043 local terms energy: -138.007015 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -485.630730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.630730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.138209 (E_RNA) where: Base-Base interactions energy: -357.956 where: short stacking energy: -126.938 Base-Backbone interact. energy: -0.229 local terms energy: -128.953429 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -489.017892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.017892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.484695 (E_RNA) where: Base-Base interactions energy: -370.196 where: short stacking energy: -133.743 Base-Backbone interact. energy: -0.037 local terms energy: -120.251825 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -41.993 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -606.821427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.821427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.882731 (E_RNA) where: Base-Base interactions energy: -443.345 where: short stacking energy: -171.142 Base-Backbone interact. energy: -0.001 local terms energy: -164.300514 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -611.631845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.631845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.926295 (E_RNA) where: Base-Base interactions energy: -443.400 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.001 local terms energy: -168.525245 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -591.783082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.783082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.195015 (E_RNA) where: Base-Base interactions energy: -438.274 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.416 local terms energy: -153.505411 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -595.933967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.933967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.034498 (E_RNA) where: Base-Base interactions energy: -439.641 where: short stacking energy: -169.008 Base-Backbone interact. energy: -0.001 local terms energy: -156.392461 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -530.079004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.079004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.270055 (E_RNA) where: Base-Base interactions energy: -384.270 where: short stacking energy: -142.428 Base-Backbone interact. energy: -1.384 local terms energy: -147.616072 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -530.214094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.214094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.916068 (E_RNA) where: Base-Base interactions energy: -401.890 where: short stacking energy: -144.241 Base-Backbone interact. energy: 0.426 local terms energy: -129.452098 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -535.855545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.855545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.730194 (E_RNA) where: Base-Base interactions energy: -408.742 where: short stacking energy: -150.903 Base-Backbone interact. energy: 3.377 local terms energy: -131.891039 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -509.389466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.389466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.096885 (E_RNA) where: Base-Base interactions energy: -382.565 where: short stacking energy: -134.924 Base-Backbone interact. energy: 0.085 local terms energy: -127.616837 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -33.969 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: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -479.604924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.604924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.291922 (E_RNA) where: Base-Base interactions energy: -359.598 where: short stacking energy: -121.290 Base-Backbone interact. energy: 0.721 local terms energy: -121.414508 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -31.409 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: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -498.148940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.148940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.508348 (E_RNA) where: Base-Base interactions energy: -373.583 where: short stacking energy: -133.053 Base-Backbone interact. energy: -1.986 local terms energy: -123.939249 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -613.239604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.239604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.433445 (E_RNA) where: Base-Base interactions energy: -446.726 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.042 local terms energy: -166.664697 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -49.595 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: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -603.071684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.071684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.468319 (E_RNA) where: Base-Base interactions energy: -436.746 where: short stacking energy: -171.828 Base-Backbone interact. energy: -0.000 local terms energy: -166.789496 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -594.805238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.805238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.187969 (E_RNA) where: Base-Base interactions energy: -440.111 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.001 local terms energy: -155.075691 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -589.506296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.506296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.644050 (E_RNA) where: Base-Base interactions energy: -434.304 where: short stacking energy: -169.793 Base-Backbone interact. energy: -0.000 local terms energy: -155.339795 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -536.549332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.549332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.025837 (E_RNA) where: Base-Base interactions energy: -401.941 where: short stacking energy: -147.803 Base-Backbone interact. energy: 0.031 local terms energy: -135.358270 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -531.925227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.925227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.823712 (E_RNA) where: Base-Base interactions energy: -391.701 where: short stacking energy: -149.973 Base-Backbone interact. energy: -0.812 local terms energy: -140.311020 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -535.423777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.423777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.823159 (E_RNA) where: Base-Base interactions energy: -406.359 where: short stacking energy: -145.272 Base-Backbone interact. energy: 2.878 local terms energy: -132.578793 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -515.143592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.143592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.188965 (E_RNA) where: Base-Base interactions energy: -380.761 where: short stacking energy: -137.946 Base-Backbone interact. energy: 1.963 local terms energy: -139.391780 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -497.027343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.027343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.577748 (E_RNA) where: Base-Base interactions energy: -375.976 where: short stacking energy: -138.601 Base-Backbone interact. energy: -0.916 local terms energy: -121.988368 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -476.885415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.885415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.324989 (E_RNA) where: Base-Base interactions energy: -354.021 where: short stacking energy: -126.620 Base-Backbone interact. energy: 0.211 local terms energy: -125.514934 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 2.440 (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: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -613.911254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.911254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.105303 (E_RNA) where: Base-Base interactions energy: -441.657 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.003 local terms energy: -172.445331 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -50.083 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: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -606.354209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.354209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.666638 (E_RNA) where: Base-Base interactions energy: -445.641 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.157 local terms energy: -161.256921 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -591.807152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.807152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.193237 (E_RNA) where: Base-Base interactions energy: -438.228 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.130 local terms energy: -153.834946 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -599.500087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.500087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.718404 (E_RNA) where: Base-Base interactions energy: -435.577 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.001 local terms energy: -164.141089 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -50.307 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: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -534.373405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.373405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.880919 (E_RNA) where: Base-Base interactions energy: -395.879 where: short stacking energy: -148.946 Base-Backbone interact. energy: 0.861 local terms energy: -141.409640 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -555.004074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.004074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.511694 (E_RNA) where: Base-Base interactions energy: -407.536 where: short stacking energy: -148.889 Base-Backbone interact. energy: -0.578 local terms energy: -147.420955 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -541.197645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.197645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.274984 (E_RNA) where: Base-Base interactions energy: -393.766 where: short stacking energy: -149.186 Base-Backbone interact. energy: -1.425 local terms energy: -148.084063 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -39.511 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: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -535.122793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.122793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.658241 (E_RNA) where: Base-Base interactions energy: -403.533 where: short stacking energy: -151.270 Base-Backbone interact. energy: 0.924 local terms energy: -133.467012 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -500.940544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.940544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.624065 (E_RNA) where: Base-Base interactions energy: -371.188 where: short stacking energy: -131.880 Base-Backbone interact. energy: 2.132 local terms energy: -132.568215 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -478.655014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.655014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.939639 (E_RNA) where: Base-Base interactions energy: -363.156 where: short stacking energy: -133.830 Base-Backbone interact. energy: 2.117 local terms energy: -120.901079 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -608.519717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.519717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.681239 (E_RNA) where: Base-Base interactions energy: -441.669 where: short stacking energy: -169.740 Base-Backbone interact. energy: 0.003 local terms energy: -167.222309 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -612.324279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.324279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.536589 (E_RNA) where: Base-Base interactions energy: -444.438 where: short stacking energy: -170.871 Base-Backbone interact. energy: -0.016 local terms energy: -168.082655 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -50.396 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: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -599.843569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.843569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.244962 (E_RNA) where: Base-Base interactions energy: -452.642 where: short stacking energy: -173.334 Base-Backbone interact. energy: -0.001 local terms energy: -147.655942 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.401 (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: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -586.816950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.816950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.074299 (E_RNA) where: Base-Base interactions energy: -431.523 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.001 local terms energy: -155.880985 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -556.168406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.168406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.797633 (E_RNA) where: Base-Base interactions energy: -415.166 where: short stacking energy: -150.470 Base-Backbone interact. energy: 1.037 local terms energy: -142.668265 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -529.047263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.047263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.821934 (E_RNA) where: Base-Base interactions energy: -388.038 where: short stacking energy: -141.041 Base-Backbone interact. energy: 0.533 local terms energy: -142.411570 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -529.392950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.392950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.102621 (E_RNA) where: Base-Base interactions energy: -406.496 where: short stacking energy: -141.401 Base-Backbone interact. energy: -0.961 local terms energy: -123.339459 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -523.889634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.889634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.565321 (E_RNA) where: Base-Base interactions energy: -389.126 where: short stacking energy: -140.599 Base-Backbone interact. energy: 4.286 local terms energy: -139.724556 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -523.155455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.155455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.645563 (E_RNA) where: Base-Base interactions energy: -388.974 where: short stacking energy: -138.633 Base-Backbone interact. energy: 1.563 local terms energy: -136.234646 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -41.786 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: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -481.618255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.618255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.948984 (E_RNA) where: Base-Base interactions energy: -369.285 where: short stacking energy: -133.976 Base-Backbone interact. energy: 3.646 local terms energy: -118.836340 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -609.327772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.327772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.811311 (E_RNA) where: Base-Base interactions energy: -445.069 where: short stacking energy: -172.271 Base-Backbone interact. energy: -0.239 local terms energy: -164.503024 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -51.742 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: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -596.731102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.731102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.852633 (E_RNA) where: Base-Base interactions energy: -434.956 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.000 local terms energy: -161.896518 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -50.504 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: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -596.060099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.060099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.196185 (E_RNA) where: Base-Base interactions energy: -436.634 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.502 local terms energy: -159.059347 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -51.873 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: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -594.091215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.091215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.246626 (E_RNA) where: Base-Base interactions energy: -439.316 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.001 local terms energy: -154.930325 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -557.594873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.594873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.088039 (E_RNA) where: Base-Base interactions energy: -418.226 where: short stacking energy: -151.628 Base-Backbone interact. energy: 0.760 local terms energy: -140.622849 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -41.703 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: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -537.581403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.581403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.269082 (E_RNA) where: Base-Base interactions energy: -405.801 where: short stacking energy: -146.712 Base-Backbone interact. energy: 5.869 local terms energy: -138.337242 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -511.442216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.442216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.355374 (E_RNA) where: Base-Base interactions energy: -372.521 where: short stacking energy: -134.438 Base-Backbone interact. energy: -0.211 local terms energy: -142.552940 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -520.799692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.799692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.797290 (E_RNA) where: Base-Base interactions energy: -395.107 where: short stacking energy: -152.373 Base-Backbone interact. energy: 5.463 local terms energy: -132.152803 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -487.392875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.392875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.755887 (E_RNA) where: Base-Base interactions energy: -361.912 where: short stacking energy: -134.559 Base-Backbone interact. energy: -0.288 local terms energy: -131.555861 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 6.363 (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: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -468.216031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.216031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.926925 (E_RNA) where: Base-Base interactions energy: -354.755 where: short stacking energy: -131.488 Base-Backbone interact. energy: 0.636 local terms energy: -115.807544 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -605.210754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.210754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.326956 (E_RNA) where: Base-Base interactions energy: -448.579 where: short stacking energy: -168.637 Base-Backbone interact. energy: -0.000 local terms energy: -156.747472 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -50.357 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: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -607.780992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.780992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.978389 (E_RNA) where: Base-Base interactions energy: -440.697 where: short stacking energy: -166.197 Base-Backbone interact. energy: -0.003 local terms energy: -167.544252 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -590.000163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.000163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.159000 (E_RNA) where: Base-Base interactions energy: -441.721 where: short stacking energy: -169.219 Base-Backbone interact. energy: -0.001 local terms energy: -148.436982 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -49.117 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: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -597.809191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.809191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.002960 (E_RNA) where: Base-Base interactions energy: -439.416 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.001 local terms energy: -158.585432 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -52.605 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: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -548.653402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.653402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.401944 (E_RNA) where: Base-Base interactions energy: -401.324 where: short stacking energy: -135.702 Base-Backbone interact. energy: 0.070 local terms energy: -148.148194 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -41.130 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: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -541.427010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.427010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.277906 (E_RNA) where: Base-Base interactions energy: -412.243 where: short stacking energy: -151.714 Base-Backbone interact. energy: -0.393 local terms energy: -129.641805 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -39.232 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: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -497.054434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.054434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.368224 (E_RNA) where: Base-Base interactions energy: -380.127 where: short stacking energy: -134.865 Base-Backbone interact. energy: -0.583 local terms energy: -117.657851 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -510.505149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.505149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.959272 (E_RNA) where: Base-Base interactions energy: -381.294 where: short stacking energy: -138.417 Base-Backbone interact. energy: 0.248 local terms energy: -131.625297 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -512.920680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.920680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.223761 (E_RNA) where: Base-Base interactions energy: -389.062 where: short stacking energy: -143.932 Base-Backbone interact. energy: -0.527 local terms energy: -123.634827 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -39.921 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: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -491.459113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.459113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.937962 (E_RNA) where: Base-Base interactions energy: -366.568 where: short stacking energy: -129.861 Base-Backbone interact. energy: -0.995 local terms energy: -126.374689 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -602.471405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.471405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.538470 (E_RNA) where: Base-Base interactions energy: -440.186 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.280 local terms energy: -162.072284 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -48.713 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: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -613.583178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.583178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.901605 (E_RNA) where: Base-Base interactions energy: -441.068 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.004 local terms energy: -174.222598 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -602.169592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.169592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.432107 (E_RNA) where: Base-Base interactions energy: -435.273 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.005 local terms energy: -167.161130 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -595.648088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.648088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.926316 (E_RNA) where: Base-Base interactions energy: -431.604 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.014 local terms energy: -164.308166 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -545.520160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.520160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.997408 (E_RNA) where: Base-Base interactions energy: -405.192 where: short stacking energy: -152.068 Base-Backbone interact. energy: 1.326 local terms energy: -142.131204 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -522.708516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.708516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.480460 (E_RNA) where: Base-Base interactions energy: -396.628 where: short stacking energy: -147.564 Base-Backbone interact. energy: -1.426 local terms energy: -125.426074 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -36.885 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: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -519.749271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.749271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.474765 (E_RNA) where: Base-Base interactions energy: -395.955 where: short stacking energy: -147.718 Base-Backbone interact. energy: -1.072 local terms energy: -126.078238 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -520.271460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.271460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.816640 (E_RNA) where: Base-Base interactions energy: -390.122 where: short stacking energy: -141.734 Base-Backbone interact. energy: -0.792 local terms energy: -129.902670 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -495.776253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.776253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.279034 (E_RNA) where: Base-Base interactions energy: -368.624 where: short stacking energy: -138.327 Base-Backbone interact. energy: 3.005 local terms energy: -130.659925 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -37.894 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: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -460.473304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.473304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.157104 (E_RNA) where: Base-Base interactions energy: -357.689 where: short stacking energy: -120.314 Base-Backbone interact. energy: 0.760 local terms energy: -107.525723 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -606.428035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.428035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.662879 (E_RNA) where: Base-Base interactions energy: -447.087 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.051 local terms energy: -159.715882 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -608.723811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.723811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.874126 (E_RNA) where: Base-Base interactions energy: -446.572 where: short stacking energy: -173.079 Base-Backbone interact. energy: -0.211 local terms energy: -162.091137 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -599.071171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.071171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.327661 (E_RNA) where: Base-Base interactions energy: -433.631 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.400 local terms energy: -165.296906 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -598.505172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.505172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.623901 (E_RNA) where: Base-Base interactions energy: -436.238 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.003 local terms energy: -162.383025 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -49.732 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: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -549.094947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.094947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.372425 (E_RNA) where: Base-Base interactions energy: -408.369 where: short stacking energy: -146.937 Base-Backbone interact. energy: -0.590 local terms energy: -140.413383 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -39.718 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: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -534.060836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.060836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.581684 (E_RNA) where: Base-Base interactions energy: -396.439 where: short stacking energy: -139.253 Base-Backbone interact. energy: 1.285 local terms energy: -139.428439 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -42.285 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: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -552.033297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.033297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.119500 (E_RNA) where: Base-Base interactions energy: -409.692 where: short stacking energy: -147.141 Base-Backbone interact. energy: -0.846 local terms energy: -142.581683 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 1.086 (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: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -515.204922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.204922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.091551 (E_RNA) where: Base-Base interactions energy: -372.910 where: short stacking energy: -139.590 Base-Backbone interact. energy: -0.274 local terms energy: -145.907901 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -487.368213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.368213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.054065 (E_RNA) where: Base-Base interactions energy: -349.566 where: short stacking energy: -122.537 Base-Backbone interact. energy: -0.478 local terms energy: -139.009819 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -486.611348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.611348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.701048 (E_RNA) where: Base-Base interactions energy: -364.236 where: short stacking energy: -127.315 Base-Backbone interact. energy: 1.836 local terms energy: -125.477414 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -611.163166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.163166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.510502 (E_RNA) where: Base-Base interactions energy: -446.201 where: short stacking energy: -174.540 Base-Backbone interact. energy: -0.395 local terms energy: -166.387004 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -606.452182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.452182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.669785 (E_RNA) where: Base-Base interactions energy: -446.313 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.002 local terms energy: -160.355589 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -49.344 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: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -595.327350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.327350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.657195 (E_RNA) where: Base-Base interactions energy: -435.333 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.888 local terms energy: -159.435696 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -547.113961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.113961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.914235 (E_RNA) where: Base-Base interactions energy: -405.071 where: short stacking energy: -154.667 Base-Backbone interact. energy: -0.955 local terms energy: -141.888213 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -43.750 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: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -590.306892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.306892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.351061 (E_RNA) where: Base-Base interactions energy: -433.952 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.000 local terms energy: -156.398707 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -50.111 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: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -544.492413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.492413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.895497 (E_RNA) where: Base-Base interactions energy: -407.674 where: short stacking energy: -149.770 Base-Backbone interact. energy: 2.453 local terms energy: -139.674961 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -528.518289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.518289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.087429 (E_RNA) where: Base-Base interactions energy: -388.845 where: short stacking energy: -143.958 Base-Backbone interact. energy: -0.351 local terms energy: -139.891550 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -527.097077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.097077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.913396 (E_RNA) where: Base-Base interactions energy: -394.287 where: short stacking energy: -141.787 Base-Backbone interact. energy: -1.037 local terms energy: -132.589878 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -487.789494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.789494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.137199 (E_RNA) where: Base-Base interactions energy: -357.893 where: short stacking energy: -127.591 Base-Backbone interact. energy: -0.043 local terms energy: -132.201290 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 2.348 (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: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -481.307111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.307111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.880486 (E_RNA) where: Base-Base interactions energy: -369.504 where: short stacking energy: -138.783 Base-Backbone interact. energy: 2.814 local terms energy: -118.189647 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -612.250134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.250134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.356718 (E_RNA) where: Base-Base interactions energy: -449.242 where: short stacking energy: -170.798 Base-Backbone interact. energy: -0.124 local terms energy: -162.990635 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -601.890831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.890831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.173946 (E_RNA) where: Base-Base interactions energy: -444.084 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.002 local terms energy: -158.088460 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -593.927041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.927041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.169908 (E_RNA) where: Base-Base interactions energy: -427.443 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.057 local terms energy: -166.669983 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -556.982143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.982143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.389948 (E_RNA) where: Base-Base interactions energy: -410.627 where: short stacking energy: -152.072 Base-Backbone interact. energy: 1.634 local terms energy: -148.397587 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -38.013 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: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -582.286298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.286298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.612414 (E_RNA) where: Base-Base interactions energy: -433.255 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.004 local terms energy: -149.483850 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -551.258155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.258155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.204873 (E_RNA) where: Base-Base interactions energy: -399.213 where: short stacking energy: -145.044 Base-Backbone interact. energy: -2.983 local terms energy: -151.292765 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -528.323925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.323925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.907682 (E_RNA) where: Base-Base interactions energy: -394.839 where: short stacking energy: -148.329 Base-Backbone interact. energy: 1.275 local terms energy: -135.343952 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -526.548527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.548527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.976174 (E_RNA) where: Base-Base interactions energy: -396.498 where: short stacking energy: -143.707 Base-Backbone interact. energy: 3.120 local terms energy: -133.598474 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -39.457 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: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -499.222783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.222783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.887071 (E_RNA) where: Base-Base interactions energy: -365.897 where: short stacking energy: -129.162 Base-Backbone interact. energy: -0.430 local terms energy: -135.559504 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 2.664 (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: 284 Temperature: 1.350000 Total energy: -481.085934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.085934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.245604 (E_RNA) where: Base-Base interactions energy: -360.822 where: short stacking energy: -130.102 Base-Backbone interact. energy: -0.121 local terms energy: -123.357836 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -611.055599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.055599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.375971 (E_RNA) where: Base-Base interactions energy: -450.456 where: short stacking energy: -171.886 Base-Backbone interact. energy: -0.004 local terms energy: -160.916225 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -53.228 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -604.243804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.243804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.572791 (E_RNA) where: Base-Base interactions energy: -439.505 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.003 local terms energy: -165.064241 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -588.307467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.307467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.656205 (E_RNA) where: Base-Base interactions energy: -433.643 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.001 local terms energy: -155.011503 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -589.305138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.305138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.638503 (E_RNA) where: Base-Base interactions energy: -434.811 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.254 local terms energy: -155.498738 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -550.635541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.635541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.857813 (E_RNA) where: Base-Base interactions energy: -399.948 where: short stacking energy: -150.605 Base-Backbone interact. energy: -0.439 local terms energy: -151.470491 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -43.844 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: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -533.555613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.555613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.399593 (E_RNA) where: Base-Base interactions energy: -390.715 where: short stacking energy: -137.037 Base-Backbone interact. energy: -0.977 local terms energy: -142.707068 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -41.814 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: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -542.183018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.183018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.216977 (E_RNA) where: Base-Base interactions energy: -395.127 where: short stacking energy: -140.905 Base-Backbone interact. energy: -0.073 local terms energy: -148.819215 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -519.555109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.555109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.358171 (E_RNA) where: Base-Base interactions energy: -385.377 where: short stacking energy: -141.948 Base-Backbone interact. energy: 9.440 local terms energy: -144.421957 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -516.880305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.880305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.350556 (E_RNA) where: Base-Base interactions energy: -390.555 where: short stacking energy: -143.451 Base-Backbone interact. energy: 0.292 local terms energy: -128.103103 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -467.299591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.299591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.862848 (E_RNA) where: Base-Base interactions energy: -344.835 where: short stacking energy: -115.031 Base-Backbone interact. energy: -0.820 local terms energy: -124.635247 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -612.328074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.328074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.563533 (E_RNA) where: Base-Base interactions energy: -445.838 where: short stacking energy: -169.451 Base-Backbone interact. energy: -0.001 local terms energy: -166.723894 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -601.654524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.654524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.888101 (E_RNA) where: Base-Base interactions energy: -448.428 where: short stacking energy: -173.887 Base-Backbone interact. energy: -0.002 local terms energy: -153.457873 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -587.967272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.967272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.086451 (E_RNA) where: Base-Base interactions energy: -435.864 where: short stacking energy: -160.525 Base-Backbone interact. energy: -0.239 local terms energy: -151.983593 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -593.464745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.464745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.942566 (E_RNA) where: Base-Base interactions energy: -434.177 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.001 local terms energy: -159.765158 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -547.778770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.778770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.688691 (E_RNA) where: Base-Base interactions energy: -404.515 where: short stacking energy: -157.506 Base-Backbone interact. energy: -0.247 local terms energy: -143.927056 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -528.066894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.066894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.502877 (E_RNA) where: Base-Base interactions energy: -391.900 where: short stacking energy: -143.387 Base-Backbone interact. energy: 1.618 local terms energy: -138.220848 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -527.058764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.058764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.889928 (E_RNA) where: Base-Base interactions energy: -381.052 where: short stacking energy: -139.151 Base-Backbone interact. energy: -0.409 local terms energy: -147.428839 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -528.813148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.813148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.531276 (E_RNA) where: Base-Base interactions energy: -407.630 where: short stacking energy: -150.333 Base-Backbone interact. energy: 0.804 local terms energy: -123.727885 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -523.405852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.405852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.992585 (E_RNA) where: Base-Base interactions energy: -386.329 where: short stacking energy: -138.203 Base-Backbone interact. energy: -0.910 local terms energy: -136.753728 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -481.374121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.374121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.563033 (E_RNA) where: Base-Base interactions energy: -354.201 where: short stacking energy: -128.366 Base-Backbone interact. energy: -0.513 local terms energy: -128.849589 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -609.586650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.586650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.189285 (E_RNA) where: Base-Base interactions energy: -449.977 where: short stacking energy: -175.248 Base-Backbone interact. energy: -0.002 local terms energy: -160.210603 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -50.164 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: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -606.122232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.122232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.419505 (E_RNA) where: Base-Base interactions energy: -442.834 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.041 local terms energy: -163.544968 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -49.454 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: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -592.803580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.803580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.140756 (E_RNA) where: Base-Base interactions energy: -436.536 where: short stacking energy: -167.303 Base-Backbone interact. energy: -0.003 local terms energy: -156.601729 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -602.625841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.625841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.017448 (E_RNA) where: Base-Base interactions energy: -437.649 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.013 local terms energy: -165.355144 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -539.515043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.515043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.828841 (E_RNA) where: Base-Base interactions energy: -410.783 where: short stacking energy: -143.119 Base-Backbone interact. energy: 0.283 local terms energy: -129.329263 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -39.680 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: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -535.352221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.352221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.971958 (E_RNA) where: Base-Base interactions energy: -401.894 where: short stacking energy: -149.840 Base-Backbone interact. energy: 4.556 local terms energy: -138.633930 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -42.515 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: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -519.443790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.443790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.809721 (E_RNA) where: Base-Base interactions energy: -384.673 where: short stacking energy: -146.167 Base-Backbone interact. energy: 1.345 local terms energy: -137.482231 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -526.243330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.243330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.621195 (E_RNA) where: Base-Base interactions energy: -407.738 where: short stacking energy: -152.292 Base-Backbone interact. energy: 2.191 local terms energy: -121.074554 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -39.853 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: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -497.821496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.821496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.737805 (E_RNA) where: Base-Base interactions energy: -371.773 where: short stacking energy: -129.825 Base-Backbone interact. energy: 1.456 local terms energy: -128.603452 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -472.798294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.798294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.753648 (E_RNA) where: Base-Base interactions energy: -361.187 where: short stacking energy: -124.955 Base-Backbone interact. energy: -0.138 local terms energy: -112.428128 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -13.298 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -611.956640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.956640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.486721 (E_RNA) where: Base-Base interactions energy: -445.623 where: short stacking energy: -172.675 Base-Backbone interact. energy: -0.042 local terms energy: -166.821543 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -49.818 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: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -601.232779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.232779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.618357 (E_RNA) where: Base-Base interactions energy: -436.435 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.292 local terms energy: -164.891548 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -603.631873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.631873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.901526 (E_RNA) where: Base-Base interactions energy: -444.327 where: short stacking energy: -172.505 Base-Backbone interact. energy: 1.064 local terms energy: -160.638579 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -50.285 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: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -594.962040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.962040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.279191 (E_RNA) where: Base-Base interactions energy: -429.858 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.001 local terms energy: -165.616586 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -538.105974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.105974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.866819 (E_RNA) where: Base-Base interactions energy: -387.566 where: short stacking energy: -139.730 Base-Backbone interact. energy: 0.445 local terms energy: -151.746104 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -533.238657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.238657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.870391 (E_RNA) where: Base-Base interactions energy: -406.213 where: short stacking energy: -148.566 Base-Backbone interact. energy: 0.435 local terms energy: -128.092888 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -37.909 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: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -541.883744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.883744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.158508 (E_RNA) where: Base-Base interactions energy: -401.494 where: short stacking energy: -148.715 Base-Backbone interact. energy: 0.743 local terms energy: -141.406895 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -514.473081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.473081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.282635 (E_RNA) where: Base-Base interactions energy: -389.615 where: short stacking energy: -144.079 Base-Backbone interact. energy: 1.853 local terms energy: -127.520484 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -37.956 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: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -497.250347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.250347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.829560 (E_RNA) where: Base-Base interactions energy: -384.550 where: short stacking energy: -133.581 Base-Backbone interact. energy: -0.545 local terms energy: -113.469248 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -462.235468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.235468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.907547 (E_RNA) where: Base-Base interactions energy: -343.748 where: short stacking energy: -130.645 Base-Backbone interact. energy: -0.531 local terms energy: -120.627987 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 2.672 (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: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -614.396491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.396491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.739897 (E_RNA) where: Base-Base interactions energy: -449.796 where: short stacking energy: -174.441 Base-Backbone interact. energy: -0.001 local terms energy: -164.942520 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -49.466 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: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -601.977398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.977398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.233069 (E_RNA) where: Base-Base interactions energy: -439.819 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.042 local terms energy: -162.372036 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -599.237951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.237951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.322279 (E_RNA) where: Base-Base interactions energy: -436.800 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.282 local terms energy: -162.239717 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -602.781128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.781128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.908435 (E_RNA) where: Base-Base interactions energy: -444.921 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.001 local terms energy: -157.985686 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -51.352 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: 289 Temperature: 1.100000 Total energy: -552.519071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.519071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.796897 (E_RNA) where: Base-Base interactions energy: -414.653 where: short stacking energy: -157.538 Base-Backbone interact. energy: 2.397 local terms energy: -140.541392 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -530.760997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.760997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.930370 (E_RNA) where: Base-Base interactions energy: -397.079 where: short stacking energy: -144.058 Base-Backbone interact. energy: 5.787 local terms energy: -139.638551 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -532.446991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.446991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.276914 (E_RNA) where: Base-Base interactions energy: -393.805 where: short stacking energy: -140.205 Base-Backbone interact. energy: 0.815 local terms energy: -140.286400 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.830 (S_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: 289 Temperature: 1.250000 Total energy: -524.382820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.382820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.134587 (E_RNA) where: Base-Base interactions energy: -399.241 where: short stacking energy: -148.125 Base-Backbone interact. energy: 0.165 local terms energy: -126.059175 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -37.842 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: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -508.541563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.541563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.629827 (E_RNA) where: Base-Base interactions energy: -385.343 where: short stacking energy: -141.811 Base-Backbone interact. energy: 3.151 local terms energy: -127.437141 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -476.698247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.698247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.349507 (E_RNA) where: Base-Base interactions energy: -350.681 where: short stacking energy: -128.621 Base-Backbone interact. energy: 0.883 local terms energy: -128.552385 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -39.068 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: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -604.880014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.880014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.002322 (E_RNA) where: Base-Base interactions energy: -437.548 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.005 local terms energy: -167.449024 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -598.379175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.379175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.661362 (E_RNA) where: Base-Base interactions energy: -439.753 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.000 local terms energy: -159.281790 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -593.741898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.741898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.048712 (E_RNA) where: Base-Base interactions energy: -440.911 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.081 local terms energy: -153.138712 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.307 (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: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -591.026895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.026895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.257299 (E_RNA) where: Base-Base interactions energy: -440.246 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.041 local terms energy: -150.970153 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -542.518061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.518061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.628813 (E_RNA) where: Base-Base interactions energy: -395.574 where: short stacking energy: -144.615 Base-Backbone interact. energy: -1.374 local terms energy: -145.681206 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -43.162 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: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -530.736077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.736077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.577467 (E_RNA) where: Base-Base interactions energy: -387.582 where: short stacking energy: -137.869 Base-Backbone interact. energy: -0.545 local terms energy: -143.450409 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -530.087553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.087553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.889514 (E_RNA) where: Base-Base interactions energy: -399.206 where: short stacking energy: -147.470 Base-Backbone interact. energy: -0.801 local terms energy: -130.882002 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -512.922493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.922493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.718466 (E_RNA) where: Base-Base interactions energy: -375.415 where: short stacking energy: -131.214 Base-Backbone interact. energy: -0.251 local terms energy: -138.275844 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -498.030058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.030058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.944772 (E_RNA) where: Base-Base interactions energy: -372.584 where: short stacking energy: -141.590 Base-Backbone interact. energy: 0.686 local terms energy: -128.047068 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -493.589666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.589666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.004719 (E_RNA) where: Base-Base interactions energy: -374.368 where: short stacking energy: -135.051 Base-Backbone interact. energy: 0.167 local terms energy: -119.803652 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -38.574 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: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -611.993243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.993243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.528477 (E_RNA) where: Base-Base interactions energy: -446.520 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.163 local terms energy: -165.845311 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -51.321 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: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -603.348352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.348352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.833878 (E_RNA) where: Base-Base interactions energy: -440.603 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.002 local terms energy: -163.228746 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -598.148987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.148987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.467893 (E_RNA) where: Base-Base interactions energy: -437.458 where: short stacking energy: -161.439 Base-Backbone interact. energy: -0.001 local terms energy: -161.044736 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -604.269267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.269267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.539917 (E_RNA) where: Base-Base interactions energy: -440.680 where: short stacking energy: -170.140 Base-Backbone interact. energy: -0.211 local terms energy: -163.648697 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -51.749 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: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -526.748100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.748100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.747133 (E_RNA) where: Base-Base interactions energy: -390.389 where: short stacking energy: -143.205 Base-Backbone interact. energy: 1.137 local terms energy: -140.495273 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -528.521489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.521489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.828202 (E_RNA) where: Base-Base interactions energy: -391.254 where: short stacking energy: -140.706 Base-Backbone interact. energy: 4.208 local terms energy: -141.990636 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -516.646649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.646649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.688675 (E_RNA) where: Base-Base interactions energy: -384.635 where: short stacking energy: -127.771 Base-Backbone interact. energy: 0.516 local terms energy: -134.826045 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -506.959802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.959802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.660552 (E_RNA) where: Base-Base interactions energy: -390.766 where: short stacking energy: -137.946 Base-Backbone interact. energy: -1.205 local terms energy: -115.939965 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -482.872840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.872840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.678354 (E_RNA) where: Base-Base interactions energy: -353.668 where: short stacking energy: -132.308 Base-Backbone interact. energy: 1.189 local terms energy: -133.199472 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -479.095387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.095387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.253156 (E_RNA) where: Base-Base interactions energy: -359.883 where: short stacking energy: -134.170 Base-Backbone interact. energy: -0.617 local terms energy: -119.753068 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -37.685 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: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -605.436072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.436072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.833627 (E_RNA) where: Base-Base interactions energy: -444.398 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.211 local terms energy: -161.224229 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -597.339972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.339972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.554462 (E_RNA) where: Base-Base interactions energy: -440.264 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.251 local terms energy: -157.040007 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -50.593 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: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -592.918224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.918224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.159432 (E_RNA) where: Base-Base interactions energy: -436.092 where: short stacking energy: -166.867 Base-Backbone interact. energy: -0.321 local terms energy: -156.746691 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -48.742 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: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -595.675304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.675304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.771575 (E_RNA) where: Base-Base interactions energy: -445.013 where: short stacking energy: -169.241 Base-Backbone interact. energy: -0.164 local terms energy: -150.594231 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -534.988743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.988743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.819761 (E_RNA) where: Base-Base interactions energy: -399.842 where: short stacking energy: -145.906 Base-Backbone interact. energy: 1.830 local terms energy: -137.807865 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -39.834 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: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -531.691019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.691019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.520820 (E_RNA) where: Base-Base interactions energy: -392.805 where: short stacking energy: -144.495 Base-Backbone interact. energy: -0.363 local terms energy: -139.352782 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -531.080826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.080826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.795155 (E_RNA) where: Base-Base interactions energy: -401.229 where: short stacking energy: -143.840 Base-Backbone interact. energy: 1.016 local terms energy: -131.581810 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -40.233 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: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -504.068024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.068024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.815806 (E_RNA) where: Base-Base interactions energy: -379.781 where: short stacking energy: -136.387 Base-Backbone interact. energy: -0.541 local terms energy: -127.514167 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -494.915961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.915961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.740903 (E_RNA) where: Base-Base interactions energy: -366.761 where: short stacking energy: -134.003 Base-Backbone interact. energy: -1.137 local terms energy: -127.842985 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -444.267434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.267434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.942312 (E_RNA) where: Base-Base interactions energy: -321.739 where: short stacking energy: -120.487 Base-Backbone interact. energy: -0.152 local terms energy: -127.050991 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 4.675 (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: 293 Temperature: 0.900000 Total energy: -599.282255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.282255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.566634 (E_RNA) where: Base-Base interactions energy: -438.121 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.006 local terms energy: -161.439938 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.256 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: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -603.159115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.159115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.553144 (E_RNA) where: Base-Base interactions energy: -442.985 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.041 local terms energy: -160.527283 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -600.433300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.433300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.478523 (E_RNA) where: Base-Base interactions energy: -441.582 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.002 local terms energy: -158.893727 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -590.130453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.130453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.278356 (E_RNA) where: Base-Base interactions energy: -436.130 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.000 local terms energy: -154.148288 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -528.537641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.537641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.415513 (E_RNA) where: Base-Base interactions energy: -396.948 where: short stacking energy: -147.705 Base-Backbone interact. energy: -0.487 local terms energy: -133.980022 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -536.173628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.173628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.433688 (E_RNA) where: Base-Base interactions energy: -402.494 where: short stacking energy: -146.426 Base-Backbone interact. energy: 0.904 local terms energy: -134.843744 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -512.890845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.890845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.478001 (E_RNA) where: Base-Base interactions energy: -386.167 where: short stacking energy: -134.559 Base-Backbone interact. energy: 1.113 local terms energy: -128.424701 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -508.836100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.836100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.580839 (E_RNA) where: Base-Base interactions energy: -375.424 where: short stacking energy: -137.965 Base-Backbone interact. energy: -1.127 local terms energy: -133.029073 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -38.284 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: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -508.133820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.133820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.930906 (E_RNA) where: Base-Base interactions energy: -382.054 where: short stacking energy: -139.577 Base-Backbone interact. energy: -0.380 local terms energy: -126.650855 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -462.651833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.651833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.729851 (E_RNA) where: Base-Base interactions energy: -334.023 where: short stacking energy: -118.901 Base-Backbone interact. energy: -1.469 local terms energy: -132.238029 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -614.005063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.005063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.023516 (E_RNA) where: Base-Base interactions energy: -442.729 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.000 local terms energy: -172.257728 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -610.140423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.140423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.402713 (E_RNA) where: Base-Base interactions energy: -443.627 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.001 local terms energy: -166.774691 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -48.544 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: 294 Temperature: 1.000000 Total energy: -595.971950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.971950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.149132 (E_RNA) where: Base-Base interactions energy: -431.206 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.001 local terms energy: -164.942723 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -589.290114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.290114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.410937 (E_RNA) where: Base-Base interactions energy: -436.744 where: short stacking energy: -169.054 Base-Backbone interact. energy: -0.124 local terms energy: -152.543156 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -533.624134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.624134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.868219 (E_RNA) where: Base-Base interactions energy: -395.348 where: short stacking energy: -142.490 Base-Backbone interact. energy: 0.415 local terms energy: -138.934358 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -531.396505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.396505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.709296 (E_RNA) where: Base-Base interactions energy: -399.757 where: short stacking energy: -141.690 Base-Backbone interact. energy: 1.789 local terms energy: -133.741836 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -506.975593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.975593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.016739 (E_RNA) where: Base-Base interactions energy: -385.984 where: short stacking energy: -139.338 Base-Backbone interact. energy: -1.684 local terms energy: -120.721685 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -507.999402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.999402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.508046 (E_RNA) where: Base-Base interactions energy: -369.158 where: short stacking energy: -135.120 Base-Backbone interact. energy: 3.753 local terms energy: -145.103785 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -507.028581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.028581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.196077 (E_RNA) where: Base-Base interactions energy: -373.463 where: short stacking energy: -134.076 Base-Backbone interact. energy: -0.317 local terms energy: -134.416211 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -40.353 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: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -482.950589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.950589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.717250 (E_RNA) where: Base-Base interactions energy: -366.103 where: short stacking energy: -137.943 Base-Backbone interact. energy: -0.102 local terms energy: -121.511653 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 4.767 (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: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -609.727762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.727762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.016975 (E_RNA) where: Base-Base interactions energy: -442.103 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.290 local terms energy: -167.624563 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -48.706 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: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -605.085247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.085247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.373847 (E_RNA) where: Base-Base interactions energy: -440.181 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.004 local terms energy: -165.188886 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -596.484296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.484296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.773676 (E_RNA) where: Base-Base interactions energy: -437.837 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.006 local terms energy: -158.931259 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -583.390306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.390306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.498154 (E_RNA) where: Base-Base interactions energy: -426.016 where: short stacking energy: -158.116 Base-Backbone interact. energy: -0.002 local terms energy: -157.479594 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -553.643790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.643790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.028632 (E_RNA) where: Base-Base interactions energy: -408.631 where: short stacking energy: -149.108 Base-Backbone interact. energy: 1.056 local terms energy: -146.453432 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -37.722 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: 295 Temperature: 1.150000 Total energy: -522.935228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.935228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.803967 (E_RNA) where: Base-Base interactions energy: -382.727 where: short stacking energy: -135.204 Base-Backbone interact. energy: 0.768 local terms energy: -142.844587 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -517.110626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.110626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.608137 (E_RNA) where: Base-Base interactions energy: -378.051 where: short stacking energy: -142.199 Base-Backbone interact. energy: -0.629 local terms energy: -139.928699 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -41.660 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: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -512.061962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.061962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.858810 (E_RNA) where: Base-Base interactions energy: -384.020 where: short stacking energy: -138.904 Base-Backbone interact. energy: 0.185 local terms energy: -129.024251 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -508.818948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.818948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.911469 (E_RNA) where: Base-Base interactions energy: -366.867 where: short stacking energy: -137.956 Base-Backbone interact. energy: 1.736 local terms energy: -144.780363 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -515.740595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.740595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.083919 (E_RNA) where: Base-Base interactions energy: -390.717 where: short stacking energy: -143.002 Base-Backbone interact. energy: -0.580 local terms energy: -124.786925 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -42.989 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: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -612.855096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.855096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.146761 (E_RNA) where: Base-Base interactions energy: -444.454 where: short stacking energy: -169.943 Base-Backbone interact. energy: -0.002 local terms energy: -168.690361 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -608.225317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.225317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.581235 (E_RNA) where: Base-Base interactions energy: -438.926 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.589 local terms energy: -169.066198 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -606.036027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.036027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.227162 (E_RNA) where: Base-Base interactions energy: -439.464 where: short stacking energy: -168.200 Base-Backbone interact. energy: -0.001 local terms energy: -166.762288 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -579.958297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.958297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.167984 (E_RNA) where: Base-Base interactions energy: -425.576 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.293 local terms energy: -155.360258 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -544.182181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.182181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.446710 (E_RNA) where: Base-Base interactions energy: -410.565 where: short stacking energy: -145.587 Base-Backbone interact. energy: -0.960 local terms energy: -132.921737 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -538.195904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.195904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.363595 (E_RNA) where: Base-Base interactions energy: -398.819 where: short stacking energy: -146.688 Base-Backbone interact. energy: -0.798 local terms energy: -140.956553 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -522.421387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.421387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.830052 (E_RNA) where: Base-Base interactions energy: -395.324 where: short stacking energy: -146.784 Base-Backbone interact. energy: -0.447 local terms energy: -131.059215 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -521.276371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.276371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.736013 (E_RNA) where: Base-Base interactions energy: -402.991 where: short stacking energy: -148.781 Base-Backbone interact. energy: 2.485 local terms energy: -121.229287 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -39.556 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: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -505.986046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.986046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.605693 (E_RNA) where: Base-Base interactions energy: -376.412 where: short stacking energy: -140.490 Base-Backbone interact. energy: -0.043 local terms energy: -130.150822 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -486.888368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.888368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.430743 (E_RNA) where: Base-Base interactions energy: -351.138 where: short stacking energy: -124.355 Base-Backbone interact. energy: 2.045 local terms energy: -139.337566 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -610.859402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.859402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.948408 (E_RNA) where: Base-Base interactions energy: -447.995 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.042 local terms energy: -162.910980 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -614.056729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.056729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.450616 (E_RNA) where: Base-Base interactions energy: -447.677 where: short stacking energy: -173.579 Base-Backbone interact. energy: -0.001 local terms energy: -166.772677 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -592.943716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.943716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.274413 (E_RNA) where: Base-Base interactions energy: -431.212 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.006 local terms energy: -162.056050 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -590.164524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.164524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.677651 (E_RNA) where: Base-Base interactions energy: -432.217 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.017 local terms energy: -159.130004 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -550.832409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.832409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.928041 (E_RNA) where: Base-Base interactions energy: -404.741 where: short stacking energy: -148.138 Base-Backbone interact. energy: 1.041 local terms energy: -148.227916 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -553.850444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.850444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.163058 (E_RNA) where: Base-Base interactions energy: -414.835 where: short stacking energy: -147.495 Base-Backbone interact. energy: 1.852 local terms energy: -141.179646 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -511.146320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.146320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.629746 (E_RNA) where: Base-Base interactions energy: -377.781 where: short stacking energy: -141.247 Base-Backbone interact. energy: -0.557 local terms energy: -134.291731 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -513.385016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.385016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.167482 (E_RNA) where: Base-Base interactions energy: -390.334 where: short stacking energy: -138.842 Base-Backbone interact. energy: 2.454 local terms energy: -126.522308 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -499.661104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.661104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.667431 (E_RNA) where: Base-Base interactions energy: -374.971 where: short stacking energy: -143.672 Base-Backbone interact. energy: -0.030 local terms energy: -125.666285 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -481.612619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.612619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.180945 (E_RNA) where: Base-Base interactions energy: -368.018 where: short stacking energy: -134.709 Base-Backbone interact. energy: 2.567 local terms energy: -118.730243 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -615.292893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.292893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.791310 (E_RNA) where: Base-Base interactions energy: -438.596 where: short stacking energy: -172.551 Base-Backbone interact. energy: -0.531 local terms energy: -176.664459 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -49.658 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: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -598.166871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.166871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.653795 (E_RNA) where: Base-Base interactions energy: -440.423 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.003 local terms energy: -158.227934 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -50.092 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: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -594.594602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.594602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.818693 (E_RNA) where: Base-Base interactions energy: -436.803 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.334 local terms energy: -159.237851 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -588.177451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.177451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.672120 (E_RNA) where: Base-Base interactions energy: -431.272 where: short stacking energy: -163.428 Base-Backbone interact. energy: 0.410 local terms energy: -157.809701 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -545.355798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.355798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.623737 (E_RNA) where: Base-Base interactions energy: -403.754 where: short stacking energy: -145.948 Base-Backbone interact. energy: -1.286 local terms energy: -140.583113 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -534.714638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.714638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.504255 (E_RNA) where: Base-Base interactions energy: -404.573 where: short stacking energy: -153.435 Base-Backbone interact. energy: 2.627 local terms energy: -134.558106 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 1.790 (S_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: 298 Temperature: 1.200000 Total energy: -527.796676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.796676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.487972 (E_RNA) where: Base-Base interactions energy: -387.370 where: short stacking energy: -138.220 Base-Backbone interact. energy: -2.120 local terms energy: -139.105574 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -516.843379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.843379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.362874 (E_RNA) where: Base-Base interactions energy: -376.676 where: short stacking energy: -141.415 Base-Backbone interact. energy: 3.621 local terms energy: -147.307926 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 3.519 (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: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -529.641422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.641422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.096488 (E_RNA) where: Base-Base interactions energy: -393.451 where: short stacking energy: -142.811 Base-Backbone interact. energy: 2.824 local terms energy: -139.469377 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -497.848248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.848248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.906676 (E_RNA) where: Base-Base interactions energy: -369.792 where: short stacking energy: -147.707 Base-Backbone interact. energy: 1.321 local terms energy: -130.435679 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -38.979 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: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -607.928903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.928903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.963455 (E_RNA) where: Base-Base interactions energy: -441.525 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.001 local terms energy: -166.437356 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -51.166 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: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -599.516540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.516540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.781316 (E_RNA) where: Base-Base interactions energy: -431.519 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.000 local terms energy: -168.262163 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -588.613539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.613539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.742238 (E_RNA) where: Base-Base interactions energy: -441.034 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.122 local terms energy: -147.982527 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -587.571050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.571050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.894623 (E_RNA) where: Base-Base interactions energy: -433.086 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.239 local terms energy: -154.570017 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -49.889 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: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -539.914375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.914375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.373266 (E_RNA) where: Base-Base interactions energy: -409.854 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.653 local terms energy: -129.866083 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -40.673 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: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -540.744302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.744302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.829500 (E_RNA) where: Base-Base interactions energy: -399.938 where: short stacking energy: -145.435 Base-Backbone interact. energy: -1.216 local terms energy: -140.675456 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -542.389195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.389195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.499257 (E_RNA) where: Base-Base interactions energy: -408.348 where: short stacking energy: -152.658 Base-Backbone interact. energy: 2.626 local terms energy: -137.777102 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -41.648 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: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -501.090054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.090054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.711819 (E_RNA) where: Base-Base interactions energy: -383.520 where: short stacking energy: -140.305 Base-Backbone interact. energy: -0.238 local terms energy: -117.953349 where: bonds (distance) C4'-P energy: -10.617 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -497.138817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.138817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.336099 (E_RNA) where: Base-Base interactions energy: -383.708 where: short stacking energy: -137.328 Base-Backbone interact. energy: -0.331 local terms energy: -119.296905 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 6.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -498.943355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.943355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.001487 (E_RNA) where: Base-Base interactions energy: -383.202 where: short stacking energy: -138.230 Base-Backbone interact. energy: -0.330 local terms energy: -116.469645 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -12.501 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -39.748 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: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -609.475087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.475087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.805318 (E_RNA) where: Base-Base interactions energy: -449.207 where: short stacking energy: -169.767 Base-Backbone interact. energy: -0.002 local terms energy: -160.596779 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -50.672 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: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -608.156876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.156876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.401633 (E_RNA) where: Base-Base interactions energy: -444.560 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.001 local terms energy: -163.841104 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -585.466057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.466057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.695751 (E_RNA) where: Base-Base interactions energy: -435.635 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.239 local terms energy: -149.822270 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -48.855 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: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -577.261096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.261096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.440908 (E_RNA) where: Base-Base interactions energy: -418.133 where: short stacking energy: -155.443 Base-Backbone interact. energy: -0.468 local terms energy: -160.044530 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -544.669218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.669218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.260236 (E_RNA) where: Base-Base interactions energy: -404.100 where: short stacking energy: -150.383 Base-Backbone interact. energy: 0.333 local terms energy: -141.493449 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -530.406936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.406936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.192901 (E_RNA) where: Base-Base interactions energy: -394.692 where: short stacking energy: -144.041 Base-Backbone interact. energy: -0.667 local terms energy: -135.834007 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -507.628610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.628610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.264470 (E_RNA) where: Base-Base interactions energy: -372.590 where: short stacking energy: -138.862 Base-Backbone interact. energy: -0.064 local terms energy: -136.611247 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -38.469 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: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -537.109782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.109782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.944630 (E_RNA) where: Base-Base interactions energy: -407.796 where: short stacking energy: -151.551 Base-Backbone interact. energy: 3.242 local terms energy: -134.391142 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -506.292014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.292014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.678224 (E_RNA) where: Base-Base interactions energy: -387.344 where: short stacking energy: -143.570 Base-Backbone interact. energy: -2.032 local terms energy: -119.302355 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 2.386 (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: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -484.351148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.351148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.821184 (E_RNA) where: Base-Base interactions energy: -369.390 where: short stacking energy: -136.399 Base-Backbone interact. energy: 1.422 local terms energy: -116.852943 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -37.493 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: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -613.977769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.977769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.026399 (E_RNA) where: Base-Base interactions energy: -449.598 where: short stacking energy: -171.331 Base-Backbone interact. energy: -0.000 local terms energy: -164.467013 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -598.041852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.041852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.434608 (E_RNA) where: Base-Base interactions energy: -432.128 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.002 local terms energy: -167.405509 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -602.737254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.737254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.853261 (E_RNA) where: Base-Base interactions energy: -437.236 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.001 local terms energy: -165.616314 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -587.355308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.355308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.597893 (E_RNA) where: Base-Base interactions energy: -434.264 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.256 local terms energy: -153.077964 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -48.961 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: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -542.871912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.871912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.951522 (E_RNA) where: Base-Base interactions energy: -396.026 where: short stacking energy: -144.697 Base-Backbone interact. energy: -0.533 local terms energy: -147.392609 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -41.560 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: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -536.759479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.759479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.501242 (E_RNA) where: Base-Base interactions energy: -397.234 where: short stacking energy: -142.780 Base-Backbone interact. energy: -1.525 local terms energy: -138.742782 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -40.699 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: 301 Temperature: 1.200000 Total energy: -524.660881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.660881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.340278 (E_RNA) where: Base-Base interactions energy: -401.121 where: short stacking energy: -148.649 Base-Backbone interact. energy: -0.019 local terms energy: -124.200855 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -39.222 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: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -521.414049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.414049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.660827 (E_RNA) where: Base-Base interactions energy: -376.032 where: short stacking energy: -135.948 Base-Backbone interact. energy: -0.006 local terms energy: -145.623430 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -41.411 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: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -518.363458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.363458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.665101 (E_RNA) where: Base-Base interactions energy: -397.054 where: short stacking energy: -138.308 Base-Backbone interact. energy: 5.230 local terms energy: -126.841904 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -492.036198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.036198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.882363 (E_RNA) where: Base-Base interactions energy: -375.704 where: short stacking energy: -136.875 Base-Backbone interact. energy: 0.449 local terms energy: -117.627543 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -606.487249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.487249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.697648 (E_RNA) where: Base-Base interactions energy: -442.710 where: short stacking energy: -170.377 Base-Backbone interact. energy: -0.075 local terms energy: -163.913230 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -602.188242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.188242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.401530 (E_RNA) where: Base-Base interactions energy: -443.035 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.001 local terms energy: -159.397757 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -597.749302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.749302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.817676 (E_RNA) where: Base-Base interactions energy: -434.353 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.001 local terms energy: -164.973497 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -586.847712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.847712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.109784 (E_RNA) where: Base-Base interactions energy: -434.776 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.001 local terms energy: -152.333719 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -49.931 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: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -545.534673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.534673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.591952 (E_RNA) where: Base-Base interactions energy: -401.120 where: short stacking energy: -147.776 Base-Backbone interact. energy: -0.256 local terms energy: -145.487947 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -545.258949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.258949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.533230 (E_RNA) where: Base-Base interactions energy: -404.875 where: short stacking energy: -144.945 Base-Backbone interact. energy: -0.598 local terms energy: -141.059795 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -528.193702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.193702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.213070 (E_RNA) where: Base-Base interactions energy: -386.529 where: short stacking energy: -138.725 Base-Backbone interact. energy: -0.529 local terms energy: -142.154394 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 1.019 (S_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: 302 Temperature: 1.250000 Total energy: -510.331935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.331935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.266831 (E_RNA) where: Base-Base interactions energy: -374.591 where: short stacking energy: -138.207 Base-Backbone interact. energy: -0.003 local terms energy: -137.673190 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -512.119658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.119658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.532564 (E_RNA) where: Base-Base interactions energy: -367.511 where: short stacking energy: -134.088 Base-Backbone interact. energy: -0.910 local terms energy: -144.111525 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -491.086368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.086368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.417457 (E_RNA) where: Base-Base interactions energy: -362.883 where: short stacking energy: -133.998 Base-Backbone interact. energy: 0.572 local terms energy: -131.106193 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -607.061833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.061833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.567202 (E_RNA) where: Base-Base interactions energy: -439.997 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.003 local terms energy: -167.566890 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -50.123 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: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -605.318061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.318061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.574196 (E_RNA) where: Base-Base interactions energy: -436.984 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.000 local terms energy: -168.589968 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -586.795256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.795256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.421289 (E_RNA) where: Base-Base interactions energy: -432.073 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.001 local terms energy: -155.347487 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -598.137542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.137542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.581105 (E_RNA) where: Base-Base interactions energy: -436.387 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.004 local terms energy: -162.190125 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -51.815 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: 303 Temperature: 1.100000 Total energy: -554.224061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.224061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.568514 (E_RNA) where: Base-Base interactions energy: -406.153 where: short stacking energy: -145.659 Base-Backbone interact. energy: -1.241 local terms energy: -147.174394 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -37.385 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: 303 Temperature: 1.150000 Total energy: -529.778629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.778629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.605735 (E_RNA) where: Base-Base interactions energy: -393.307 where: short stacking energy: -144.812 Base-Backbone interact. energy: 0.645 local terms energy: -137.943987 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -530.926159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.926159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.319405 (E_RNA) where: Base-Base interactions energy: -405.477 where: short stacking energy: -144.869 Base-Backbone interact. energy: -0.995 local terms energy: -124.847844 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -530.145940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.145940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.713781 (E_RNA) where: Base-Base interactions energy: -396.504 where: short stacking energy: -145.821 Base-Backbone interact. energy: -0.006 local terms energy: -134.203842 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -515.157587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.157587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.058111 (E_RNA) where: Base-Base interactions energy: -390.693 where: short stacking energy: -142.502 Base-Backbone interact. energy: 3.897 local terms energy: -129.262142 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -487.262653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.262653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.909586 (E_RNA) where: Base-Base interactions energy: -372.392 where: short stacking energy: -134.737 Base-Backbone interact. energy: 2.601 local terms energy: -120.118946 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -608.747530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.747530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.792742 (E_RNA) where: Base-Base interactions energy: -447.638 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.001 local terms energy: -161.154265 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -597.411621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.411621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.791595 (E_RNA) where: Base-Base interactions energy: -435.869 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.290 local terms energy: -161.633402 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -599.592884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.592884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.697950 (E_RNA) where: Base-Base interactions energy: -436.964 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.000 local terms energy: -162.733964 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -581.541497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.541497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.734874 (E_RNA) where: Base-Base interactions energy: -432.995 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.002 local terms energy: -148.737859 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -545.976589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.976589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.211612 (E_RNA) where: Base-Base interactions energy: -410.484 where: short stacking energy: -142.378 Base-Backbone interact. energy: -0.918 local terms energy: -134.810340 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -39.008 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: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -535.801762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.801762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.427145 (E_RNA) where: Base-Base interactions energy: -396.999 where: short stacking energy: -140.173 Base-Backbone interact. energy: 1.834 local terms energy: -141.262131 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -524.182029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.182029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.650245 (E_RNA) where: Base-Base interactions energy: -391.366 where: short stacking energy: -141.549 Base-Backbone interact. energy: -0.159 local terms energy: -134.125407 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -40.424 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: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -520.182046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.182046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.487196 (E_RNA) where: Base-Base interactions energy: -388.441 where: short stacking energy: -146.896 Base-Backbone interact. energy: 0.222 local terms energy: -132.268108 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -36.818 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: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -488.574545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.574545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.727611 (E_RNA) where: Base-Base interactions energy: -363.742 where: short stacking energy: -135.123 Base-Backbone interact. energy: -0.075 local terms energy: -128.910241 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -488.022465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.022465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.398805 (E_RNA) where: Base-Base interactions energy: -358.677 where: short stacking energy: -126.202 Base-Backbone interact. energy: -0.577 local terms energy: -132.144338 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -618.989364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.989364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.114305 (E_RNA) where: Base-Base interactions energy: -446.469 where: short stacking energy: -172.107 Base-Backbone interact. energy: -0.001 local terms energy: -172.644183 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -51.797 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: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -605.883451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.883451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.975733 (E_RNA) where: Base-Base interactions energy: -440.830 where: short stacking energy: -168.921 Base-Backbone interact. energy: -0.044 local terms energy: -165.101797 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -48.395 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: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -591.728071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.728071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.983382 (E_RNA) where: Base-Base interactions energy: -439.994 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.002 local terms energy: -151.987879 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -582.686392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.686392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.930663 (E_RNA) where: Base-Base interactions energy: -432.064 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.122 local terms energy: -150.744989 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -47.662 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: 305 Temperature: 1.100000 Total energy: -552.186213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.186213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.571616 (E_RNA) where: Base-Base interactions energy: -403.959 where: short stacking energy: -147.477 Base-Backbone interact. energy: -1.403 local terms energy: -150.210284 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -539.483239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.483239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.718626 (E_RNA) where: Base-Base interactions energy: -401.499 where: short stacking energy: -142.318 Base-Backbone interact. energy: -1.068 local terms energy: -138.151443 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -527.718924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.718924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.296520 (E_RNA) where: Base-Base interactions energy: -402.293 where: short stacking energy: -146.119 Base-Backbone interact. energy: -0.108 local terms energy: -127.394053 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -512.088426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.088426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.414350 (E_RNA) where: Base-Base interactions energy: -382.284 where: short stacking energy: -143.460 Base-Backbone interact. energy: 0.763 local terms energy: -132.893199 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 2.326 (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: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -485.257192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.257192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.118902 (E_RNA) where: Base-Base interactions energy: -373.165 where: short stacking energy: -141.704 Base-Backbone interact. energy: 3.088 local terms energy: -117.042662 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -496.746931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.746931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.436665 (E_RNA) where: Base-Base interactions energy: -371.883 where: short stacking energy: -136.437 Base-Backbone interact. energy: 2.205 local terms energy: -127.759162 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -614.001095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.001095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.122714 (E_RNA) where: Base-Base interactions energy: -447.353 where: short stacking energy: -172.555 Base-Backbone interact. energy: -0.002 local terms energy: -166.768081 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -601.684408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.684408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.978006 (E_RNA) where: Base-Base interactions energy: -436.965 where: short stacking energy: -171.516 Base-Backbone interact. energy: -0.001 local terms energy: -165.012160 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -587.509735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.509735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.727409 (E_RNA) where: Base-Base interactions energy: -436.264 where: short stacking energy: -169.296 Base-Backbone interact. energy: -0.002 local terms energy: -151.461693 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -47.510 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: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -586.653414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.653414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.937238 (E_RNA) where: Base-Base interactions energy: -427.487 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.005 local terms energy: -159.445206 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -554.378856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.378856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.506725 (E_RNA) where: Base-Base interactions energy: -411.000 where: short stacking energy: -151.930 Base-Backbone interact. energy: 0.321 local terms energy: -145.601361 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -543.129366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.129366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.016615 (E_RNA) where: Base-Base interactions energy: -415.322 where: short stacking energy: -152.413 Base-Backbone interact. energy: 0.257 local terms energy: -129.876762 where: bonds (distance) C4'-P energy: -10.731 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -515.709945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.709945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.467260 (E_RNA) where: Base-Base interactions energy: -383.330 where: short stacking energy: -136.269 Base-Backbone interact. energy: -0.866 local terms energy: -133.270399 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -510.956501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.956501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.127752 (E_RNA) where: Base-Base interactions energy: -381.753 where: short stacking energy: -139.509 Base-Backbone interact. energy: -0.111 local terms energy: -131.263761 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -40.836 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: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -512.359712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.359712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.295746 (E_RNA) where: Base-Base interactions energy: -376.546 where: short stacking energy: -133.417 Base-Backbone interact. energy: 1.372 local terms energy: -139.122432 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -511.023138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.023138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.444947 (E_RNA) where: Base-Base interactions energy: -381.208 where: short stacking energy: -140.615 Base-Backbone interact. energy: -2.391 local terms energy: -128.845958 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -611.459709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.459709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.684674 (E_RNA) where: Base-Base interactions energy: -439.347 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.041 local terms energy: -172.297126 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -599.292106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.292106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.376964 (E_RNA) where: Base-Base interactions energy: -435.652 where: short stacking energy: -162.682 Base-Backbone interact. energy: -0.003 local terms energy: -163.722280 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -596.865309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.865309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.023724 (E_RNA) where: Base-Base interactions energy: -435.212 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.173 local terms energy: -161.638774 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -48.304 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: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -593.690423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.690423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.855658 (E_RNA) where: Base-Base interactions energy: -442.296 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.002 local terms energy: -151.557927 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -46.616 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: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -543.868849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.868849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.612489 (E_RNA) where: Base-Base interactions energy: -405.097 where: short stacking energy: -152.804 Base-Backbone interact. energy: 1.152 local terms energy: -140.666785 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -40.603 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: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -536.564372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.564372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.797783 (E_RNA) where: Base-Base interactions energy: -404.439 where: short stacking energy: -150.770 Base-Backbone interact. energy: 2.065 local terms energy: -135.794594 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -533.680663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.680663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.812013 (E_RNA) where: Base-Base interactions energy: -400.174 where: short stacking energy: -140.249 Base-Backbone interact. energy: 3.772 local terms energy: -137.409499 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -40.897 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: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -516.070819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.070819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.481908 (E_RNA) where: Base-Base interactions energy: -383.786 where: short stacking energy: -143.244 Base-Backbone interact. energy: 0.664 local terms energy: -133.359614 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -503.565336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.565336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.207517 (E_RNA) where: Base-Base interactions energy: -374.700 where: short stacking energy: -131.301 Base-Backbone interact. energy: -0.242 local terms energy: -129.264660 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -38.084 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: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -501.092635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.092635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.438060 (E_RNA) where: Base-Base interactions energy: -382.486 where: short stacking energy: -136.747 Base-Backbone interact. energy: -0.250 local terms energy: -121.298043 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -608.165957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.165957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.440105 (E_RNA) where: Base-Base interactions energy: -450.421 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.000 local terms energy: -158.018738 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -611.261393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.261393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.643847 (E_RNA) where: Base-Base interactions energy: -445.327 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.010 local terms energy: -166.306894 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -594.921929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.921929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.187723 (E_RNA) where: Base-Base interactions energy: -435.479 where: short stacking energy: -168.376 Base-Backbone interact. energy: -0.082 local terms energy: -159.626865 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -48.112 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: 308 Temperature: 1.050000 Total energy: -586.475732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.475732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.856912 (E_RNA) where: Base-Base interactions energy: -430.842 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.006 local terms energy: -156.009203 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -544.413546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.413546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.984229 (E_RNA) where: Base-Base interactions energy: -398.179 where: short stacking energy: -136.028 Base-Backbone interact. energy: 0.191 local terms energy: -146.996454 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -42.855 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: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -538.930644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.930644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.118637 (E_RNA) where: Base-Base interactions energy: -397.171 where: short stacking energy: -141.730 Base-Backbone interact. energy: -0.424 local terms energy: -142.916644 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -524.395264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.395264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.270438 (E_RNA) where: Base-Base interactions energy: -379.684 where: short stacking energy: -135.953 Base-Backbone interact. energy: -0.614 local terms energy: -144.971928 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -509.102826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.102826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.239021 (E_RNA) where: Base-Base interactions energy: -378.604 where: short stacking energy: -141.684 Base-Backbone interact. energy: 0.131 local terms energy: -132.765621 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -39.408 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: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -499.085463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.085463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.815695 (E_RNA) where: Base-Base interactions energy: -375.741 where: short stacking energy: -134.163 Base-Backbone interact. energy: -0.003 local terms energy: -124.071860 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -37.383 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: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -495.499269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.499269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.446160 (E_RNA) where: Base-Base interactions energy: -372.923 where: short stacking energy: -133.386 Base-Backbone interact. energy: -0.317 local terms energy: -123.521161 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -614.439695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.439695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.550190 (E_RNA) where: Base-Base interactions energy: -451.968 where: short stacking energy: -174.171 Base-Backbone interact. energy: -0.006 local terms energy: -162.577014 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -605.357407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.357407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.423047 (E_RNA) where: Base-Base interactions energy: -441.328 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.018 local terms energy: -164.077365 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -48.768 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: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -590.976628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.976628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.355453 (E_RNA) where: Base-Base interactions energy: -426.739 where: short stacking energy: -159.895 Base-Backbone interact. energy: -0.002 local terms energy: -164.613853 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -50.752 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: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -583.800893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.800893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.042024 (E_RNA) where: Base-Base interactions energy: -429.796 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.008 local terms energy: -154.238101 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -46.692 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: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -539.462335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.462335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.010961 (E_RNA) where: Base-Base interactions energy: -390.601 where: short stacking energy: -142.105 Base-Backbone interact. energy: -0.235 local terms energy: -149.174799 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -522.780519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.780519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.367083 (E_RNA) where: Base-Base interactions energy: -388.508 where: short stacking energy: -145.115 Base-Backbone interact. energy: 0.783 local terms energy: -135.642181 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -39.291 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: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -528.584876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.584876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.530186 (E_RNA) where: Base-Base interactions energy: -396.789 where: short stacking energy: -145.894 Base-Backbone interact. energy: -1.043 local terms energy: -131.697973 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -523.713477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.713477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.677827 (E_RNA) where: Base-Base interactions energy: -384.499 where: short stacking energy: -132.230 Base-Backbone interact. energy: -1.058 local terms energy: -139.120931 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -508.550247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.550247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.077880 (E_RNA) where: Base-Base interactions energy: -387.694 where: short stacking energy: -138.700 Base-Backbone interact. energy: 1.416 local terms energy: -122.800132 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -42.528 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: 309 Temperature: 1.350000 Total energy: -506.405594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.405594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.898156 (E_RNA) where: Base-Base interactions energy: -375.836 where: short stacking energy: -129.192 Base-Backbone interact. energy: -1.017 local terms energy: -131.045687 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -610.300443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.300443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.661117 (E_RNA) where: Base-Base interactions energy: -444.426 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.292 local terms energy: -165.942187 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -599.993272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.993272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.427083 (E_RNA) where: Base-Base interactions energy: -441.363 where: short stacking energy: -166.684 Base-Backbone interact. energy: -0.043 local terms energy: -159.021172 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -49.368 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: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -595.943176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.943176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.060453 (E_RNA) where: Base-Base interactions energy: -434.025 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.001 local terms energy: -162.034587 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -46.635 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: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -595.697371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.697371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.969538 (E_RNA) where: Base-Base interactions energy: -435.632 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.125 local terms energy: -160.212209 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -535.929924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.929924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.837539 (E_RNA) where: Base-Base interactions energy: -405.368 where: short stacking energy: -150.222 Base-Backbone interact. energy: -0.445 local terms energy: -131.024019 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -37.811 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: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -516.788712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.788712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.238773 (E_RNA) where: Base-Base interactions energy: -385.621 where: short stacking energy: -140.802 Base-Backbone interact. energy: -0.114 local terms energy: -132.503658 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -525.549595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.549595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.839636 (E_RNA) where: Base-Base interactions energy: -386.964 where: short stacking energy: -143.423 Base-Backbone interact. energy: -1.529 local terms energy: -137.550183 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 0.290 (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: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -518.565352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.565352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.018393 (E_RNA) where: Base-Base interactions energy: -387.351 where: short stacking energy: -144.450 Base-Backbone interact. energy: 0.085 local terms energy: -131.752908 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -41.065 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: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -519.471813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.471813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.559665 (E_RNA) where: Base-Base interactions energy: -376.956 where: short stacking energy: -148.749 Base-Backbone interact. energy: -0.171 local terms energy: -144.792181 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -505.466512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.466512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.216756 (E_RNA) where: Base-Base interactions energy: -379.368 where: short stacking energy: -137.307 Base-Backbone interact. energy: -0.029 local terms energy: -126.818949 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -40.362 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: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -611.630632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.630632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.946793 (E_RNA) where: Base-Base interactions energy: -440.864 where: short stacking energy: -170.622 Base-Backbone interact. energy: -0.002 local terms energy: -171.080643 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -602.175530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.175530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.435640 (E_RNA) where: Base-Base interactions energy: -436.719 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.001 local terms energy: -165.715698 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -598.920417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.920417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.209050 (E_RNA) where: Base-Base interactions energy: -438.371 where: short stacking energy: -170.079 Base-Backbone interact. energy: -0.165 local terms energy: -160.673634 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -584.475364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.475364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.995378 (E_RNA) where: Base-Base interactions energy: -424.992 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.001 local terms energy: -160.001801 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -543.959248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.959248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.421119 (E_RNA) where: Base-Base interactions energy: -409.692 where: short stacking energy: -142.941 Base-Backbone interact. energy: 0.213 local terms energy: -134.942348 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -537.032341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.032341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.774644 (E_RNA) where: Base-Base interactions energy: -398.764 where: short stacking energy: -149.285 Base-Backbone interact. energy: -1.060 local terms energy: -137.950339 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -40.309 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: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -522.668986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.668986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.784682 (E_RNA) where: Base-Base interactions energy: -383.582 where: short stacking energy: -144.115 Base-Backbone interact. energy: -1.087 local terms energy: -141.115745 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -536.963342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.963342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.326229 (E_RNA) where: Base-Base interactions energy: -406.202 where: short stacking energy: -150.326 Base-Backbone interact. energy: 0.143 local terms energy: -131.267614 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -521.619016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.619016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.929049 (E_RNA) where: Base-Base interactions energy: -390.511 where: short stacking energy: -142.240 Base-Backbone interact. energy: -0.115 local terms energy: -131.302813 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -38.025 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: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -501.732216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.732216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.529791 (E_RNA) where: Base-Base interactions energy: -378.622 where: short stacking energy: -136.731 Base-Backbone interact. energy: 1.592 local terms energy: -126.499690 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -603.234764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.234764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.342760 (E_RNA) where: Base-Base interactions energy: -438.584 where: short stacking energy: -171.076 Base-Backbone interact. energy: -0.004 local terms energy: -164.754607 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -603.458548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.458548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.565008 (E_RNA) where: Base-Base interactions energy: -445.529 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.001 local terms energy: -159.867144 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -595.644515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.644515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.814361 (E_RNA) where: Base-Base interactions energy: -440.902 where: short stacking energy: -167.155 Base-Backbone interact. energy: -0.001 local terms energy: -154.911884 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -47.891 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: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -602.770579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.770579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.959581 (E_RNA) where: Base-Base interactions energy: -435.053 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.279 local terms energy: -167.627323 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -544.456611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.456611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.439408 (E_RNA) where: Base-Base interactions energy: -399.840 where: short stacking energy: -145.533 Base-Backbone interact. energy: 1.152 local terms energy: -147.751611 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -527.970600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.970600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.089720 (E_RNA) where: Base-Base interactions energy: -392.458 where: short stacking energy: -138.631 Base-Backbone interact. energy: 0.053 local terms energy: -136.684334 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -535.670058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.670058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.263955 (E_RNA) where: Base-Base interactions energy: -398.092 where: short stacking energy: -148.193 Base-Backbone interact. energy: -0.025 local terms energy: -138.146071 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -513.526836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.526836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.463380 (E_RNA) where: Base-Base interactions energy: -380.962 where: short stacking energy: -135.770 Base-Backbone interact. energy: 2.120 local terms energy: -135.621348 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -522.735390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.735390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.534628 (E_RNA) where: Base-Base interactions energy: -387.129 where: short stacking energy: -140.450 Base-Backbone interact. energy: -0.095 local terms energy: -136.309936 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -43.191 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: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -486.628969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.628969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.132806 (E_RNA) where: Base-Base interactions energy: -358.671 where: short stacking energy: -137.217 Base-Backbone interact. energy: 1.883 local terms energy: -132.344333 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -609.793809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.793809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.885791 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.176 local terms energy: -168.202227 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -51.731 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: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -594.750608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.750608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.049039 (E_RNA) where: Base-Base interactions energy: -440.841 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.029 local terms energy: -154.179834 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -594.422304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.422304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.776107 (E_RNA) where: Base-Base interactions energy: -434.216 where: short stacking energy: -167.921 Base-Backbone interact. energy: -0.001 local terms energy: -161.817688 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -597.338974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.338974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.777605 (E_RNA) where: Base-Base interactions energy: -436.269 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.002 local terms energy: -161.506308 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -556.744105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.744105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.018449 (E_RNA) where: Base-Base interactions energy: -412.039 where: short stacking energy: -146.346 Base-Backbone interact. energy: -0.858 local terms energy: -144.121760 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -39.815 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: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -537.617220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.617220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.807706 (E_RNA) where: Base-Base interactions energy: -403.981 where: short stacking energy: -148.650 Base-Backbone interact. energy: -1.196 local terms energy: -132.630588 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -36.512 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: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -522.470844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.470844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.464278 (E_RNA) where: Base-Base interactions energy: -395.356 where: short stacking energy: -142.809 Base-Backbone interact. energy: -0.561 local terms energy: -127.547793 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -496.088020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.088020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.224420 (E_RNA) where: Base-Base interactions energy: -374.093 where: short stacking energy: -136.491 Base-Backbone interact. energy: -0.094 local terms energy: -124.038027 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -38.660 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: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -510.070270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.070270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.929662 (E_RNA) where: Base-Base interactions energy: -378.291 where: short stacking energy: -138.546 Base-Backbone interact. energy: 3.887 local terms energy: -138.525563 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 2.859 (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: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -505.497548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.497548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.912543 (E_RNA) where: Base-Base interactions energy: -379.031 where: short stacking energy: -138.556 Base-Backbone interact. energy: -0.331 local terms energy: -126.550540 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -37.207 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: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -611.607861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.607861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.883651 (E_RNA) where: Base-Base interactions energy: -440.084 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.045 local terms energy: -171.754911 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -51.765 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: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -598.232872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.232872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.542830 (E_RNA) where: Base-Base interactions energy: -440.626 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.001 local terms energy: -157.916322 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -600.726089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.726089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.915393 (E_RNA) where: Base-Base interactions energy: -435.016 where: short stacking energy: -167.481 Base-Backbone interact. energy: -0.002 local terms energy: -165.898211 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -592.792608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.792608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.087334 (E_RNA) where: Base-Base interactions energy: -434.954 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.003 local terms energy: -160.313108 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -552.520459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.520459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.911793 (E_RNA) where: Base-Base interactions energy: -411.608 where: short stacking energy: -150.039 Base-Backbone interact. energy: -3.769 local terms energy: -137.534459 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -534.692182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.692182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.060848 (E_RNA) where: Base-Base interactions energy: -387.133 where: short stacking energy: -135.699 Base-Backbone interact. energy: -0.023 local terms energy: -147.905402 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -40.584 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: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -516.247098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.247098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.082025 (E_RNA) where: Base-Base interactions energy: -385.666 where: short stacking energy: -137.101 Base-Backbone interact. energy: -0.550 local terms energy: -131.866566 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 1.835 (S_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: -516.859503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.859503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.168644 (E_RNA) where: Base-Base interactions energy: -382.619 where: short stacking energy: -137.233 Base-Backbone interact. energy: -0.420 local terms energy: -136.128903 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -513.823152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.823152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.948042 (E_RNA) where: Base-Base interactions energy: -377.026 where: short stacking energy: -132.576 Base-Backbone interact. energy: -1.050 local terms energy: -136.871171 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 1.125 (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: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -498.322188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.322188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.135027 (E_RNA) where: Base-Base interactions energy: -370.185 where: short stacking energy: -129.386 Base-Backbone interact. energy: 4.626 local terms energy: -133.576677 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -604.624211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.624211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.773486 (E_RNA) where: Base-Base interactions energy: -443.210 where: short stacking energy: -172.048 Base-Backbone interact. energy: -0.001 local terms energy: -161.562428 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -50.606 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: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -595.379650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.379650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.445221 (E_RNA) where: Base-Base interactions energy: -435.992 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.000 local terms energy: -159.452708 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -48.691 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: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -591.070132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.070132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.398116 (E_RNA) where: Base-Base interactions energy: -430.336 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.366 local terms energy: -160.695378 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -547.054808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.054808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.920843 (E_RNA) where: Base-Base interactions energy: -401.934 where: short stacking energy: -144.587 Base-Backbone interact. energy: 0.262 local terms energy: -146.248710 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -40.340 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: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -579.511459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.511459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.769960 (E_RNA) where: Base-Base interactions energy: -424.162 where: short stacking energy: -158.858 Base-Backbone interact. energy: -0.413 local terms energy: -155.200608 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -531.130344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.130344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.249599 (E_RNA) where: Base-Base interactions energy: -402.664 where: short stacking energy: -145.782 Base-Backbone interact. energy: 8.082 local terms energy: -137.667260 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -505.176671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.176671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.856041 (E_RNA) where: Base-Base interactions energy: -377.544 where: short stacking energy: -143.774 Base-Backbone interact. energy: 0.032 local terms energy: -129.344267 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -41.010 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: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -523.049119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.049119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.642887 (E_RNA) where: Base-Base interactions energy: -396.044 where: short stacking energy: -148.992 Base-Backbone interact. energy: 3.901 local terms energy: -131.500044 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -38.075 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: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -487.370068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.370068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.187911 (E_RNA) where: Base-Base interactions energy: -370.278 where: short stacking energy: -140.165 Base-Backbone interact. energy: 1.503 local terms energy: -126.412988 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 7.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -511.881543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.881543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.328952 (E_RNA) where: Base-Base interactions energy: -382.556 where: short stacking energy: -136.766 Base-Backbone interact. energy: -0.482 local terms energy: -130.290950 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -612.719695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.719695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.920232 (E_RNA) where: Base-Base interactions energy: -442.658 where: short stacking energy: -172.117 Base-Backbone interact. energy: -0.005 local terms energy: -170.257461 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -51.434 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: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -594.548168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.548168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.580188 (E_RNA) where: Base-Base interactions energy: -433.740 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.001 local terms energy: -160.839093 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -589.983444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.983444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.052981 (E_RNA) where: Base-Base interactions energy: -434.913 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.004 local terms energy: -155.135694 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -547.254679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.254679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.536011 (E_RNA) where: Base-Base interactions energy: -403.991 where: short stacking energy: -150.281 Base-Backbone interact. energy: -0.579 local terms energy: -142.965401 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -574.493364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.493364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.771144 (E_RNA) where: Base-Base interactions energy: -428.704 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.001 local terms energy: -147.966767 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -525.913386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.913386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.909837 (E_RNA) where: Base-Base interactions energy: -392.045 where: short stacking energy: -136.217 Base-Backbone interact. energy: -0.247 local terms energy: -138.617196 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 4.996 (S_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: 316 Temperature: 1.200000 Total energy: -527.944036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.944036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.240853 (E_RNA) where: Base-Base interactions energy: -399.580 where: short stacking energy: -147.262 Base-Backbone interact. energy: -0.268 local terms energy: -128.392908 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -501.386505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.386505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.403838 (E_RNA) where: Base-Base interactions energy: -360.355 where: short stacking energy: -135.728 Base-Backbone interact. energy: -0.103 local terms energy: -144.946091 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 4.017 (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: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -503.475795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.475795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.702125 (E_RNA) where: Base-Base interactions energy: -377.726 where: short stacking energy: -133.811 Base-Backbone interact. energy: 1.852 local terms energy: -131.828511 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 4.226 (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: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -482.278333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.278333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.818898 (E_RNA) where: Base-Base interactions energy: -365.480 where: short stacking energy: -134.709 Base-Backbone interact. energy: -0.860 local terms energy: -117.478584 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -608.057153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.057153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.478495 (E_RNA) where: Base-Base interactions energy: -444.863 where: short stacking energy: -170.468 Base-Backbone interact. energy: -0.158 local terms energy: -163.456785 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -597.573124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.573124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.838363 (E_RNA) where: Base-Base interactions energy: -434.864 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.013 local terms energy: -162.961478 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -592.049579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.049579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.385877 (E_RNA) where: Base-Base interactions energy: -439.455 where: short stacking energy: -166.330 Base-Backbone interact. energy: -0.001 local terms energy: -152.930061 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -49.729 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: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -591.868966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.868966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.070077 (E_RNA) where: Base-Base interactions energy: -437.052 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.037 local terms energy: -155.743626 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -547.778248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.778248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.422685 (E_RNA) where: Base-Base interactions energy: -406.315 where: short stacking energy: -141.621 Base-Backbone interact. energy: 0.480 local terms energy: -142.587279 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -534.056906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.056906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.204939 (E_RNA) where: Base-Base interactions energy: -402.892 where: short stacking energy: -146.972 Base-Backbone interact. energy: -0.038 local terms energy: -132.274471 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -533.842167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.842167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.045178 (E_RNA) where: Base-Base interactions energy: -403.117 where: short stacking energy: -142.921 Base-Backbone interact. energy: -1.202 local terms energy: -129.725843 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -516.995152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.995152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.930580 (E_RNA) where: Base-Base interactions energy: -380.157 where: short stacking energy: -136.821 Base-Backbone interact. energy: -0.739 local terms energy: -137.034873 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -38.746 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: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -512.775138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.775138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.351691 (E_RNA) where: Base-Base interactions energy: -402.479 where: short stacking energy: -147.583 Base-Backbone interact. energy: 0.898 local terms energy: -111.770668 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -486.347506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.347506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.172729 (E_RNA) where: Base-Base interactions energy: -362.329 where: short stacking energy: -141.730 Base-Backbone interact. energy: -0.961 local terms energy: -128.882588 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -606.986224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.986224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.210866 (E_RNA) where: Base-Base interactions energy: -440.433 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.001 local terms energy: -166.776952 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -597.176563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.176563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.749948 (E_RNA) where: Base-Base interactions energy: -438.706 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.005 local terms energy: -159.038836 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -593.849719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.849719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.051775 (E_RNA) where: Base-Base interactions energy: -438.310 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.024 local terms energy: -156.372387 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -583.581183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.581183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.801426 (E_RNA) where: Base-Base interactions energy: -435.309 where: short stacking energy: -170.363 Base-Backbone interact. energy: -0.003 local terms energy: -148.489643 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -542.687311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.687311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.222948 (E_RNA) where: Base-Base interactions energy: -401.719 where: short stacking energy: -145.490 Base-Backbone interact. energy: -0.421 local terms energy: -143.083051 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -528.189703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.189703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.878868 (E_RNA) where: Base-Base interactions energy: -408.308 where: short stacking energy: -151.135 Base-Backbone interact. energy: 5.813 local terms energy: -126.384226 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -39.822 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: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -532.018692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.018692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.881356 (E_RNA) where: Base-Base interactions energy: -390.950 where: short stacking energy: -144.496 Base-Backbone interact. energy: -1.196 local terms energy: -140.735357 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -518.891352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.891352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.752365 (E_RNA) where: Base-Base interactions energy: -387.594 where: short stacking energy: -138.542 Base-Backbone interact. energy: 1.747 local terms energy: -134.905236 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -515.691515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.691515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.269507 (E_RNA) where: Base-Base interactions energy: -379.146 where: short stacking energy: -136.668 Base-Backbone interact. energy: 1.541 local terms energy: -140.664468 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 2.578 (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: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -470.370815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.370815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.965276 (E_RNA) where: Base-Base interactions energy: -354.496 where: short stacking energy: -125.730 Base-Backbone interact. energy: 2.727 local terms energy: -123.196308 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -604.678636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.678636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.687041 (E_RNA) where: Base-Base interactions energy: -445.254 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.002 local terms energy: -159.431610 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.008 (S_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: 319 Temperature: 0.950000 Total energy: -596.834511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.834511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.869493 (E_RNA) where: Base-Base interactions energy: -434.729 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.043 local terms energy: -162.097295 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -51.143 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: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -595.075591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.075591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.352960 (E_RNA) where: Base-Base interactions energy: -437.537 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.008 local terms energy: -157.807544 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -588.270445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.270445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.661320 (E_RNA) where: Base-Base interactions energy: -430.727 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.247 local terms energy: -157.688107 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -547.504909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.504909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.659025 (E_RNA) where: Base-Base interactions energy: -407.160 where: short stacking energy: -148.090 Base-Backbone interact. energy: 0.433 local terms energy: -140.931991 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -37.502 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: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -529.323572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.323572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.782718 (E_RNA) where: Base-Base interactions energy: -393.523 where: short stacking energy: -146.962 Base-Backbone interact. energy: 0.426 local terms energy: -136.686016 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -39.046 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: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -521.064305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.064305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.473231 (E_RNA) where: Base-Base interactions energy: -398.511 where: short stacking energy: -144.630 Base-Backbone interact. energy: 0.342 local terms energy: -123.304158 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -33.158 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: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -524.604865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.604865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.155824 (E_RNA) where: Base-Base interactions energy: -401.336 where: short stacking energy: -141.267 Base-Backbone interact. energy: 2.628 local terms energy: -127.447659 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -503.753936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.753936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.001763 (E_RNA) where: Base-Base interactions energy: -372.128 where: short stacking energy: -137.692 Base-Backbone interact. energy: -0.004 local terms energy: -132.869189 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -36.097 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: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -477.013053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.013053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.542874 (E_RNA) where: Base-Base interactions energy: -369.712 where: short stacking energy: -126.075 Base-Backbone interact. energy: 9.419 local terms energy: -117.249854 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -7.107 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -37.518 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: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -606.494557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.494557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.647712 (E_RNA) where: Base-Base interactions energy: -439.293 where: short stacking energy: -164.320 Base-Backbone interact. energy: -0.334 local terms energy: -167.020710 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -48.488 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: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -602.597243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.597243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.906166 (E_RNA) where: Base-Base interactions energy: -446.325 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.003 local terms energy: -156.578939 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -51.245 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: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -602.032612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.032612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.502864 (E_RNA) where: Base-Base interactions energy: -434.117 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.157 local terms energy: -168.228942 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -594.230690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.230690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.380782 (E_RNA) where: Base-Base interactions energy: -433.452 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.000 local terms energy: -160.928601 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -49.657 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: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -533.400904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.400904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.639671 (E_RNA) where: Base-Base interactions energy: -400.481 where: short stacking energy: -142.914 Base-Backbone interact. energy: -1.053 local terms energy: -132.105713 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -37.067 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: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -535.490921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.490921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.947480 (E_RNA) where: Base-Base interactions energy: -404.434 where: short stacking energy: -150.764 Base-Backbone interact. energy: 0.414 local terms energy: -131.927376 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -40.583 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: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -527.462055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.462055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.266461 (E_RNA) where: Base-Base interactions energy: -386.677 where: short stacking energy: -149.985 Base-Backbone interact. energy: -0.114 local terms energy: -144.474779 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -507.530222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.530222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.675872 (E_RNA) where: Base-Base interactions energy: -375.801 where: short stacking energy: -134.287 Base-Backbone interact. energy: 2.643 local terms energy: -136.518528 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -509.040047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.040047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.734489 (E_RNA) where: Base-Base interactions energy: -380.016 where: short stacking energy: -132.480 Base-Backbone interact. energy: -0.471 local terms energy: -129.247278 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -488.086668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.086668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.517228 (E_RNA) where: Base-Base interactions energy: -365.383 where: short stacking energy: -130.902 Base-Backbone interact. energy: 1.156 local terms energy: -125.291062 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -609.778831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.778831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.173832 (E_RNA) where: Base-Base interactions energy: -439.574 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.000 local terms energy: -170.881320 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -617.625722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.625722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.909734 (E_RNA) where: Base-Base interactions energy: -453.009 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.002 local terms energy: -164.899000 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -51.039 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: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -601.510729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.510729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.759587 (E_RNA) where: Base-Base interactions energy: -441.061 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.002 local terms energy: -160.697231 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -51.432 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: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -588.357377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.357377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.523376 (E_RNA) where: Base-Base interactions energy: -436.865 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.001 local terms energy: -151.657309 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -529.179514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.179514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.805006 (E_RNA) where: Base-Base interactions energy: -390.298 where: short stacking energy: -136.967 Base-Backbone interact. energy: -1.050 local terms energy: -141.457429 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -529.018892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.018892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.810645 (E_RNA) where: Base-Base interactions energy: -387.484 where: short stacking energy: -147.223 Base-Backbone interact. energy: 0.464 local terms energy: -142.791299 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -42.340 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: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -523.536463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.536463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.802984 (E_RNA) where: Base-Base interactions energy: -397.139 where: short stacking energy: -139.764 Base-Backbone interact. energy: 3.508 local terms energy: -131.171752 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -513.727084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.727084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.822064 (E_RNA) where: Base-Base interactions energy: -380.185 where: short stacking energy: -134.803 Base-Backbone interact. energy: -1.532 local terms energy: -134.104528 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -504.051935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.051935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.320229 (E_RNA) where: Base-Base interactions energy: -371.035 where: short stacking energy: -133.206 Base-Backbone interact. energy: -1.193 local terms energy: -139.093053 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -492.123953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.123953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.721460 (E_RNA) where: Base-Base interactions energy: -364.402 where: short stacking energy: -131.147 Base-Backbone interact. energy: 1.862 local terms energy: -132.181408 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -616.076926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.076926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.129680 (E_RNA) where: Base-Base interactions energy: -448.916 where: short stacking energy: -171.010 Base-Backbone interact. energy: -0.000 local terms energy: -167.213810 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -49.058 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: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -605.128695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.128695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.232176 (E_RNA) where: Base-Base interactions energy: -441.368 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.001 local terms energy: -163.862908 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -52.056 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: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -596.087834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.087834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.463835 (E_RNA) where: Base-Base interactions energy: -438.092 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.211 local terms energy: -158.160527 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -48.855 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: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -592.468246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.468246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.081298 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.001 local terms energy: -157.981735 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -540.395286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.395286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.084952 (E_RNA) where: Base-Base interactions energy: -394.816 where: short stacking energy: -142.754 Base-Backbone interact. energy: 0.272 local terms energy: -146.540974 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -40.358 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: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -526.412101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.412101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.954634 (E_RNA) where: Base-Base interactions energy: -390.120 where: short stacking energy: -143.963 Base-Backbone interact. energy: -2.676 local terms energy: -136.158746 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -529.851341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.851341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.361296 (E_RNA) where: Base-Base interactions energy: -396.372 where: short stacking energy: -136.478 Base-Backbone interact. energy: -1.992 local terms energy: -131.997059 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -39.029 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: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -515.761633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.761633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.555727 (E_RNA) where: Base-Base interactions energy: -377.698 where: short stacking energy: -140.853 Base-Backbone interact. energy: -0.550 local terms energy: -140.307078 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -500.940496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.940496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.668593 (E_RNA) where: Base-Base interactions energy: -372.740 where: short stacking energy: -134.564 Base-Backbone interact. energy: 3.558 local terms energy: -135.486993 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 3.728 (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: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -496.247312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.247312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.628006 (E_RNA) where: Base-Base interactions energy: -378.195 where: short stacking energy: -137.065 Base-Backbone interact. energy: 0.267 local terms energy: -119.699516 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -613.130200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.130200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.524113 (E_RNA) where: Base-Base interactions energy: -443.200 where: short stacking energy: -174.046 Base-Backbone interact. energy: -0.003 local terms energy: -170.321052 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -600.086789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.086789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.259451 (E_RNA) where: Base-Base interactions energy: -436.439 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.001 local terms energy: -163.819817 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -47.629 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: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -594.688563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.688563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.101247 (E_RNA) where: Base-Base interactions energy: -430.551 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.016 local terms energy: -164.534019 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -586.100585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.100585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.535942 (E_RNA) where: Base-Base interactions energy: -420.713 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.000 local terms energy: -165.822094 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -546.074617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.074617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.543463 (E_RNA) where: Base-Base interactions energy: -409.361 where: short stacking energy: -153.641 Base-Backbone interact. energy: 1.962 local terms energy: -139.144315 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -39.348 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: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -541.736492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.736492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.824335 (E_RNA) where: Base-Base interactions energy: -393.606 where: short stacking energy: -147.221 Base-Backbone interact. energy: 0.071 local terms energy: -149.289782 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -532.916933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.916933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.455912 (E_RNA) where: Base-Base interactions energy: -398.774 where: short stacking energy: -145.401 Base-Backbone interact. energy: -1.507 local terms energy: -133.175045 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -41.873 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: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -515.914125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.914125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.158493 (E_RNA) where: Base-Base interactions energy: -380.818 where: short stacking energy: -138.047 Base-Backbone interact. energy: 2.295 local terms energy: -138.635069 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -42.488 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: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -486.929549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.929549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.739365 (E_RNA) where: Base-Base interactions energy: -367.384 where: short stacking energy: -131.984 Base-Backbone interact. energy: 2.416 local terms energy: -122.771865 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -34.587 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: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -478.647162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.647162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.486969 (E_RNA) where: Base-Base interactions energy: -353.642 where: short stacking energy: -131.628 Base-Backbone interact. energy: 0.298 local terms energy: -127.143424 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -613.619383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.619383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.774572 (E_RNA) where: Base-Base interactions energy: -449.779 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.216 local terms energy: -163.779832 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -610.687044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.687044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.760692 (E_RNA) where: Base-Base interactions energy: -446.645 where: short stacking energy: -173.427 Base-Backbone interact. energy: -0.004 local terms energy: -164.110841 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -596.092640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.092640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.521210 (E_RNA) where: Base-Base interactions energy: -431.547 where: short stacking energy: -162.210 Base-Backbone interact. energy: -0.286 local terms energy: -164.981951 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.429 (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: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -591.704675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.704675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.909364 (E_RNA) where: Base-Base interactions energy: -427.469 where: short stacking energy: -159.002 Base-Backbone interact. energy: -0.239 local terms energy: -164.201138 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -552.307570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.307570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.135586 (E_RNA) where: Base-Base interactions energy: -409.216 where: short stacking energy: -149.538 Base-Backbone interact. energy: -3.240 local terms energy: -140.679623 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -40.668 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: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -526.746626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.746626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.294907 (E_RNA) where: Base-Base interactions energy: -387.095 where: short stacking energy: -145.430 Base-Backbone interact. energy: 0.262 local terms energy: -140.461293 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -523.180293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.180293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.240659 (E_RNA) where: Base-Base interactions energy: -389.580 where: short stacking energy: -150.347 Base-Backbone interact. energy: 0.195 local terms energy: -136.855644 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -530.916188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.916188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.845170 (E_RNA) where: Base-Base interactions energy: -399.994 where: short stacking energy: -144.980 Base-Backbone interact. energy: 1.089 local terms energy: -132.940441 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -497.063955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.063955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.062592 (E_RNA) where: Base-Base interactions energy: -384.518 where: short stacking energy: -136.726 Base-Backbone interact. energy: 6.059 local terms energy: -119.603965 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -492.275604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.275604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.605207 (E_RNA) where: Base-Base interactions energy: -369.461 where: short stacking energy: -133.680 Base-Backbone interact. energy: -1.461 local terms energy: -125.683732 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -611.736733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.736733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.939087 (E_RNA) where: Base-Base interactions energy: -444.012 where: short stacking energy: -170.493 Base-Backbone interact. energy: -0.338 local terms energy: -167.588349 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -50.055 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: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -605.247777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.247777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.556558 (E_RNA) where: Base-Base interactions energy: -435.274 where: short stacking energy: -168.771 Base-Backbone interact. energy: -0.001 local terms energy: -170.281480 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -50.943 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: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -599.600970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.600970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.856017 (E_RNA) where: Base-Base interactions energy: -438.705 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.002 local terms energy: -161.464210 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -601.644736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.644736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.846294 (E_RNA) where: Base-Base interactions energy: -439.257 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.157 local terms energy: -162.432286 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -545.468785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.468785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.711121 (E_RNA) where: Base-Base interactions energy: -399.707 where: short stacking energy: -146.627 Base-Backbone interact. energy: 0.211 local terms energy: -146.215062 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -39.152 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: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -523.356618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.356618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.887259 (E_RNA) where: Base-Base interactions energy: -398.904 where: short stacking energy: -144.732 Base-Backbone interact. energy: -0.367 local terms energy: -124.616752 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -526.609524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.609524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.188579 (E_RNA) where: Base-Base interactions energy: -391.736 where: short stacking energy: -143.148 Base-Backbone interact. energy: 2.071 local terms energy: -137.523818 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -516.982326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.982326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.643215 (E_RNA) where: Base-Base interactions energy: -380.895 where: short stacking energy: -135.852 Base-Backbone interact. energy: -1.104 local terms energy: -135.644058 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -38.521 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: 325 Temperature: 1.300000 Total energy: -503.605766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.605766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.940467 (E_RNA) where: Base-Base interactions energy: -376.868 where: short stacking energy: -135.039 Base-Backbone interact. energy: 4.507 local terms energy: -131.580119 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -501.086242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.086242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.894886 (E_RNA) where: Base-Base interactions energy: -370.731 where: short stacking energy: -132.412 Base-Backbone interact. energy: -0.785 local terms energy: -130.379065 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -615.370362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.370362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.524161 (E_RNA) where: Base-Base interactions energy: -446.485 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.083 local terms energy: -168.955902 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -49.787 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: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -603.391426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.391426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.984162 (E_RNA) where: Base-Base interactions energy: -440.864 where: short stacking energy: -174.816 Base-Backbone interact. energy: -0.280 local terms energy: -162.839391 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -50.275 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: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -601.241264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.241264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.554188 (E_RNA) where: Base-Base interactions energy: -438.856 where: short stacking energy: -166.651 Base-Backbone interact. energy: -0.683 local terms energy: -162.015357 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -49.668 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: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -593.732206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.732206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.016632 (E_RNA) where: Base-Base interactions energy: -436.853 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.000 local terms energy: -157.620626 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -551.014291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.014291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.807300 (E_RNA) where: Base-Base interactions energy: -405.689 where: short stacking energy: -143.288 Base-Backbone interact. energy: 0.203 local terms energy: -146.321851 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -38.675 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: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -523.857127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.857127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.623768 (E_RNA) where: Base-Base interactions energy: -384.133 where: short stacking energy: -143.029 Base-Backbone interact. energy: -0.378 local terms energy: -142.112808 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -34.594 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: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -532.121478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.121478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.981891 (E_RNA) where: Base-Base interactions energy: -393.279 where: short stacking energy: -139.425 Base-Backbone interact. energy: -0.806 local terms energy: -138.897017 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -38.857 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: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -496.013417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.013417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.380943 (E_RNA) where: Base-Base interactions energy: -352.670 where: short stacking energy: -135.738 Base-Backbone interact. energy: -0.219 local terms energy: -145.492505 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -509.173132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.173132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.983656 (E_RNA) where: Base-Base interactions energy: -385.295 where: short stacking energy: -148.873 Base-Backbone interact. energy: 0.930 local terms energy: -125.618973 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -37.380 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: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -490.830921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.830921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.374559 (E_RNA) where: Base-Base interactions energy: -369.831 where: short stacking energy: -128.775 Base-Backbone interact. energy: -1.477 local terms energy: -122.065989 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -612.646466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.646466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.756321 (E_RNA) where: Base-Base interactions energy: -439.443 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.002 local terms energy: -173.311402 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -607.749476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.749476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.979630 (E_RNA) where: Base-Base interactions energy: -444.642 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.000 local terms energy: -163.337506 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -596.694320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.694320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.010522 (E_RNA) where: Base-Base interactions energy: -428.762 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.001 local terms energy: -168.247465 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -51.526 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: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -594.717269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.717269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.789083 (E_RNA) where: Base-Base interactions energy: -437.503 where: short stacking energy: -167.621 Base-Backbone interact. energy: -0.000 local terms energy: -157.377734 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -555.546507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.546507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.724406 (E_RNA) where: Base-Base interactions energy: -407.816 where: short stacking energy: -149.178 Base-Backbone interact. energy: -0.841 local terms energy: -147.067210 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -37.349 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: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -525.432188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.432188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.182663 (E_RNA) where: Base-Base interactions energy: -388.566 where: short stacking energy: -141.186 Base-Backbone interact. energy: -1.002 local terms energy: -136.614890 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -508.098350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.098350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.286136 (E_RNA) where: Base-Base interactions energy: -379.255 where: short stacking energy: -137.101 Base-Backbone interact. energy: 0.221 local terms energy: -130.251851 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -509.718887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.718887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.788386 (E_RNA) where: Base-Base interactions energy: -383.130 where: short stacking energy: -134.398 Base-Backbone interact. energy: 0.406 local terms energy: -128.063952 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -34.949 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: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -500.808023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.808023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.688041 (E_RNA) where: Base-Base interactions energy: -384.291 where: short stacking energy: -141.596 Base-Backbone interact. energy: 0.327 local terms energy: -118.724785 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -508.570977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.570977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.464622 (E_RNA) where: Base-Base interactions energy: -385.833 where: short stacking energy: -144.068 Base-Backbone interact. energy: -0.369 local terms energy: -123.262701 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -34.402 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: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -607.923383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.923383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.005653 (E_RNA) where: Base-Base interactions energy: -447.465 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.000 local terms energy: -160.539986 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -48.223 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: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -602.944097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.944097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.118828 (E_RNA) where: Base-Base interactions energy: -437.836 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.008 local terms energy: -165.275210 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -596.139052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.139052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.216305 (E_RNA) where: Base-Base interactions energy: -431.599 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.001 local terms energy: -164.691928 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -592.264794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.264794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.629898 (E_RNA) where: Base-Base interactions energy: -428.215 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.006 local terms energy: -164.408990 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -540.121707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.121707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.047851 (E_RNA) where: Base-Base interactions energy: -403.117 where: short stacking energy: -146.764 Base-Backbone interact. energy: -0.514 local terms energy: -137.416785 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -548.482919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.482919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.148852 (E_RNA) where: Base-Base interactions energy: -416.381 where: short stacking energy: -152.661 Base-Backbone interact. energy: 3.185 local terms energy: -135.952428 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -529.338195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.338195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.513671 (E_RNA) where: Base-Base interactions energy: -388.457 where: short stacking energy: -137.288 Base-Backbone interact. energy: 0.924 local terms energy: -141.980722 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -496.881058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.881058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.629393 (E_RNA) where: Base-Base interactions energy: -363.158 where: short stacking energy: -132.093 Base-Backbone interact. energy: 1.442 local terms energy: -137.913295 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -488.023640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.023640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.917310 (E_RNA) where: Base-Base interactions energy: -358.693 where: short stacking energy: -131.820 Base-Backbone interact. energy: 0.492 local terms energy: -133.715994 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -489.893983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.893983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.589377 (E_RNA) where: Base-Base interactions energy: -355.634 where: short stacking energy: -129.883 Base-Backbone interact. energy: -1.014 local terms energy: -134.941388 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -613.313979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.313979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.380894 (E_RNA) where: Base-Base interactions energy: -445.783 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.160 local terms energy: -167.437812 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -53.284 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -607.306554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.306554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.681690 (E_RNA) where: Base-Base interactions energy: -445.420 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.001 local terms energy: -162.460250 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -592.478366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.478366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.637900 (E_RNA) where: Base-Base interactions energy: -433.194 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.000 local terms energy: -159.443040 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -594.773605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.773605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.919259 (E_RNA) where: Base-Base interactions energy: -443.653 where: short stacking energy: -172.028 Base-Backbone interact. energy: -0.001 local terms energy: -151.265874 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -553.759349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.759349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.642884 (E_RNA) where: Base-Base interactions energy: -414.242 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.151 local terms energy: -140.249556 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -531.763111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.763111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.352471 (E_RNA) where: Base-Base interactions energy: -395.769 where: short stacking energy: -142.675 Base-Backbone interact. energy: -0.554 local terms energy: -136.029725 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -43.247 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: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -525.059141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.059141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.401687 (E_RNA) where: Base-Base interactions energy: -391.888 where: short stacking energy: -139.037 Base-Backbone interact. energy: -2.174 local terms energy: -131.467869 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -505.589175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.589175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.264302 (E_RNA) where: Base-Base interactions energy: -381.351 where: short stacking energy: -144.307 Base-Backbone interact. energy: -0.106 local terms energy: -127.807096 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -497.217233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.217233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.660310 (E_RNA) where: Base-Base interactions energy: -355.843 where: short stacking energy: -126.912 Base-Backbone interact. energy: 0.547 local terms energy: -143.364268 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -491.284650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.284650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.285282 (E_RNA) where: Base-Base interactions energy: -369.847 where: short stacking energy: -140.063 Base-Backbone interact. energy: 0.088 local terms energy: -123.525726 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -606.212024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.212024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.566491 (E_RNA) where: Base-Base interactions energy: -438.564 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.001 local terms energy: -168.460112 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -605.140605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.140605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.177353 (E_RNA) where: Base-Base interactions energy: -441.958 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.004 local terms energy: -163.214687 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -597.914315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.914315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.014763 (E_RNA) where: Base-Base interactions energy: -442.237 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.156 local terms energy: -155.621665 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -48.056 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: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -587.359723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.359723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.579694 (E_RNA) where: Base-Base interactions energy: -431.070 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.156 local terms energy: -156.353688 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -544.876010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.876010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.432314 (E_RNA) where: Base-Base interactions energy: -403.398 where: short stacking energy: -142.678 Base-Backbone interact. energy: -0.081 local terms energy: -141.953899 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -529.127913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.127913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.811725 (E_RNA) where: Base-Base interactions energy: -389.489 where: short stacking energy: -143.293 Base-Backbone interact. energy: -1.347 local terms energy: -140.975948 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -504.372817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.372817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.426118 (E_RNA) where: Base-Base interactions energy: -374.921 where: short stacking energy: -139.311 Base-Backbone interact. energy: 0.922 local terms energy: -131.426276 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -516.886363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.886363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.249879 (E_RNA) where: Base-Base interactions energy: -384.369 where: short stacking energy: -135.980 Base-Backbone interact. energy: -0.900 local terms energy: -132.706230 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -498.527702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.527702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.685367 (E_RNA) where: Base-Base interactions energy: -381.544 where: short stacking energy: -142.810 Base-Backbone interact. energy: 0.779 local terms energy: -118.920792 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -36.756 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: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -475.938417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.938417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.193097 (E_RNA) where: Base-Base interactions energy: -362.086 where: short stacking energy: -132.117 Base-Backbone interact. energy: -0.863 local terms energy: -116.244235 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 3.255 (S_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: 331 Temperature: 0.900000 Total energy: -610.264589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.264589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.717908 (E_RNA) where: Base-Base interactions energy: -439.908 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.286 local terms energy: -172.745391 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -603.256413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.256413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.773570 (E_RNA) where: Base-Base interactions energy: -442.512 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.002 local terms energy: -161.259270 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -606.637807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.637807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.804822 (E_RNA) where: Base-Base interactions energy: -446.280 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.000 local terms energy: -160.524473 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -49.070 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: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -553.809244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.809244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.045689 (E_RNA) where: Base-Base interactions energy: -413.803 where: short stacking energy: -143.827 Base-Backbone interact. energy: -0.255 local terms energy: -139.988229 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -41.446 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: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -583.443937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.443937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.767257 (E_RNA) where: Base-Base interactions energy: -425.206 where: short stacking energy: -157.304 Base-Backbone interact. energy: -0.211 local terms energy: -158.350432 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -46.435 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: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -522.218029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.218029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.923305 (E_RNA) where: Base-Base interactions energy: -388.390 where: short stacking energy: -145.957 Base-Backbone interact. energy: -0.055 local terms energy: -134.477549 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -36.556 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: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -519.861051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.861051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.458775 (E_RNA) where: Base-Base interactions energy: -398.809 where: short stacking energy: -144.883 Base-Backbone interact. energy: -0.072 local terms energy: -126.577975 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -488.713802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.713802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.598475 (E_RNA) where: Base-Base interactions energy: -362.535 where: short stacking energy: -130.674 Base-Backbone interact. energy: -0.003 local terms energy: -128.060432 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -507.511833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.511833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.477945 (E_RNA) where: Base-Base interactions energy: -379.538 where: short stacking energy: -142.673 Base-Backbone interact. energy: 1.189 local terms energy: -130.128375 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -41.214 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: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -451.823614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.823614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.386920 (E_RNA) where: Base-Base interactions energy: -340.476 where: short stacking energy: -124.804 Base-Backbone interact. energy: 2.229 local terms energy: -116.139360 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -608.789481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.789481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.000657 (E_RNA) where: Base-Base interactions energy: -449.967 where: short stacking energy: -172.982 Base-Backbone interact. energy: -0.002 local terms energy: -159.032096 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -601.343244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.343244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.592289 (E_RNA) where: Base-Base interactions energy: -434.065 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.178 local terms energy: -167.349676 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -607.000588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.000588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.296327 (E_RNA) where: Base-Base interactions energy: -432.937 where: short stacking energy: -171.789 Base-Backbone interact. energy: -0.004 local terms energy: -174.355469 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -551.853824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.853824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.061713 (E_RNA) where: Base-Base interactions energy: -409.167 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.210 local terms energy: -143.685440 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -586.595213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.595213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.990250 (E_RNA) where: Base-Base interactions energy: -422.004 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.002 local terms energy: -164.983490 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -51.693 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: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -526.193838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.193838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.270213 (E_RNA) where: Base-Base interactions energy: -387.655 where: short stacking energy: -140.921 Base-Backbone interact. energy: -1.459 local terms energy: -138.156219 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -522.580762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.580762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.060427 (E_RNA) where: Base-Base interactions energy: -387.956 where: short stacking energy: -141.282 Base-Backbone interact. energy: -0.190 local terms energy: -134.914143 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -40.213 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: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -498.563644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.563644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.786131 (E_RNA) where: Base-Base interactions energy: -383.500 where: short stacking energy: -142.494 Base-Backbone interact. energy: 1.052 local terms energy: -118.337468 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -38.338 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: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -499.976075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.976075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.476180 (E_RNA) where: Base-Base interactions energy: -377.429 where: short stacking energy: -138.398 Base-Backbone interact. energy: 1.935 local terms energy: -125.982441 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -40.681 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: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -467.339828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.339828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.699454 (E_RNA) where: Base-Base interactions energy: -352.534 where: short stacking energy: -129.759 Base-Backbone interact. energy: 6.746 local terms energy: -125.911674 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -610.081078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.081078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.463315 (E_RNA) where: Base-Base interactions energy: -439.404 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.001 local terms energy: -171.058165 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -611.367726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.367726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.749629 (E_RNA) where: Base-Base interactions energy: -439.694 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.001 local terms energy: -172.054220 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -52.876 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -603.783940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.783940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.997754 (E_RNA) where: Base-Base interactions energy: -442.421 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.001 local terms energy: -161.576415 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -586.786047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.786047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.423183 (E_RNA) where: Base-Base interactions energy: -431.964 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.005 local terms energy: -155.454566 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -545.609870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.609870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.686100 (E_RNA) where: Base-Base interactions energy: -411.213 where: short stacking energy: -145.011 Base-Backbone interact. energy: -0.151 local terms energy: -134.322147 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -543.711158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.711158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.375024 (E_RNA) where: Base-Base interactions energy: -408.128 where: short stacking energy: -144.318 Base-Backbone interact. energy: -0.337 local terms energy: -135.909425 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -41.327 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: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -509.479815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.479815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.441395 (E_RNA) where: Base-Base interactions energy: -372.901 where: short stacking energy: -144.441 Base-Backbone interact. energy: 0.145 local terms energy: -138.685511 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -529.373257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.373257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.424976 (E_RNA) where: Base-Base interactions energy: -389.830 where: short stacking energy: -151.788 Base-Backbone interact. energy: -0.191 local terms energy: -140.404133 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -493.810587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.810587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.411693 (E_RNA) where: Base-Base interactions energy: -364.652 where: short stacking energy: -131.077 Base-Backbone interact. energy: -0.179 local terms energy: -129.580608 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -36.629 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: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -444.452791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.452791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.445550 (E_RNA) where: Base-Base interactions energy: -334.314 where: short stacking energy: -121.675 Base-Backbone interact. energy: -0.732 local terms energy: -116.399516 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -28.604 Dist. restrs. and SS energy: 6.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -611.342406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.342406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.730598 (E_RNA) where: Base-Base interactions energy: -439.202 where: short stacking energy: -170.201 Base-Backbone interact. energy: -0.001 local terms energy: -172.528191 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -602.000132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.000132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.301742 (E_RNA) where: Base-Base interactions energy: -434.393 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.239 local terms energy: -167.670207 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -52.117 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: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -594.856283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.856283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.951710 (E_RNA) where: Base-Base interactions energy: -438.764 where: short stacking energy: -168.632 Base-Backbone interact. energy: -0.001 local terms energy: -157.208361 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -585.939425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.939425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.189698 (E_RNA) where: Base-Base interactions energy: -431.956 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.002 local terms energy: -154.232194 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -548.974614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.974614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.467329 (E_RNA) where: Base-Base interactions energy: -411.331 where: short stacking energy: -141.451 Base-Backbone interact. energy: 0.056 local terms energy: -138.192580 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -537.910705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.910705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.441166 (E_RNA) where: Base-Base interactions energy: -404.559 where: short stacking energy: -141.665 Base-Backbone interact. energy: -1.086 local terms energy: -132.796044 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -36.914 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: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -539.826695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.826695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.358940 (E_RNA) where: Base-Base interactions energy: -391.967 where: short stacking energy: -145.339 Base-Backbone interact. energy: -1.312 local terms energy: -147.079797 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -501.338292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.338292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.227356 (E_RNA) where: Base-Base interactions energy: -377.581 where: short stacking energy: -141.166 Base-Backbone interact. energy: 1.631 local terms energy: -129.277295 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -479.012771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.012771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.944621 (E_RNA) where: Base-Base interactions energy: -359.128 where: short stacking energy: -130.510 Base-Backbone interact. energy: 1.667 local terms energy: -122.483240 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -463.308312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.308312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.585302 (E_RNA) where: Base-Base interactions energy: -345.739 where: short stacking energy: -112.711 Base-Backbone interact. energy: -0.120 local terms energy: -120.726159 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -607.479833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.479833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.794372 (E_RNA) where: Base-Base interactions energy: -449.035 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.042 local terms energy: -158.717693 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -50.091 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: 335 Temperature: 0.950000 Total energy: -603.716975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.716975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.084089 (E_RNA) where: Base-Base interactions energy: -437.412 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.002 local terms energy: -166.670569 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -600.198308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.198308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.644632 (E_RNA) where: Base-Base interactions energy: -436.296 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.001 local terms energy: -164.955746 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -589.508745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.508745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.055400 (E_RNA) where: Base-Base interactions energy: -435.957 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.279 local terms energy: -153.818839 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -562.150009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.150009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.957346 (E_RNA) where: Base-Base interactions energy: -408.443 where: short stacking energy: -154.088 Base-Backbone interact. energy: 0.092 local terms energy: -154.607095 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -523.583585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.583585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.590836 (E_RNA) where: Base-Base interactions energy: -390.286 where: short stacking energy: -141.647 Base-Backbone interact. energy: -0.853 local terms energy: -133.451873 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -523.467425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.467425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.735454 (E_RNA) where: Base-Base interactions energy: -397.720 where: short stacking energy: -145.622 Base-Backbone interact. energy: 1.089 local terms energy: -127.105079 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -37.856 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: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -493.243163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.243163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.337417 (E_RNA) where: Base-Base interactions energy: -354.557 where: short stacking energy: -134.981 Base-Backbone interact. energy: -0.595 local terms energy: -141.184930 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -44.669 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: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -494.828145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.828145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.850995 (E_RNA) where: Base-Base interactions energy: -373.014 where: short stacking energy: -134.227 Base-Backbone interact. energy: 2.094 local terms energy: -125.931234 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 2.023 (S_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: 335 Temperature: 1.350000 Total energy: -430.274677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.274677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.672953 (E_RNA) where: Base-Base interactions energy: -317.468 where: short stacking energy: -117.431 Base-Backbone interact. energy: 0.170 local terms energy: -118.374640 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -615.121240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.121240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.705856 (E_RNA) where: Base-Base interactions energy: -443.962 where: short stacking energy: -171.629 Base-Backbone interact. energy: -0.050 local terms energy: -171.693563 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -51.452 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: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -599.195481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.195481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.356805 (E_RNA) where: Base-Base interactions energy: -437.778 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.006 local terms energy: -161.573101 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -51.428 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: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -591.405117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.405117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.484081 (E_RNA) where: Base-Base interactions energy: -431.920 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.001 local terms energy: -159.562655 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -50.873 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: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -584.845445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.845445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.110160 (E_RNA) where: Base-Base interactions energy: -421.086 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.001 local terms energy: -164.996368 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -553.469527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.469527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.924204 (E_RNA) where: Base-Base interactions energy: -408.390 where: short stacking energy: -144.326 Base-Backbone interact. energy: 2.328 local terms energy: -147.861807 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -543.385936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.385936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.932258 (E_RNA) where: Base-Base interactions energy: -402.146 where: short stacking energy: -149.390 Base-Backbone interact. energy: 0.454 local terms energy: -142.240076 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -509.662172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.662172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.615887 (E_RNA) where: Base-Base interactions energy: -376.383 where: short stacking energy: -133.633 Base-Backbone interact. energy: 1.800 local terms energy: -136.032877 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -36.631 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: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -514.956195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.956195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.398728 (E_RNA) where: Base-Base interactions energy: -383.675 where: short stacking energy: -132.418 Base-Backbone interact. energy: -0.610 local terms energy: -131.114389 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -35.458 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: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -474.256391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.256391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.147224 (E_RNA) where: Base-Base interactions energy: -351.373 where: short stacking energy: -130.140 Base-Backbone interact. energy: -0.403 local terms energy: -127.370769 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -432.940788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.940788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.459537 (E_RNA) where: Base-Base interactions energy: -331.708 where: short stacking energy: -119.510 Base-Backbone interact. energy: 9.046 local terms energy: -112.797339 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -614.857590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.857590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.143370 (E_RNA) where: Base-Base interactions energy: -444.998 where: short stacking energy: -170.536 Base-Backbone interact. energy: -0.002 local terms energy: -170.143678 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -600.431239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.431239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.589199 (E_RNA) where: Base-Base interactions energy: -438.137 where: short stacking energy: -166.098 Base-Backbone interact. energy: 0.716 local terms energy: -163.168261 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -595.059252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.059252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.391568 (E_RNA) where: Base-Base interactions energy: -437.240 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.045 local terms energy: -158.105880 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -586.432497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.432497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.770055 (E_RNA) where: Base-Base interactions energy: -431.353 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.042 local terms energy: -156.135170 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -541.733001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.733001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.063184 (E_RNA) where: Base-Base interactions energy: -396.827 where: short stacking energy: -148.354 Base-Backbone interact. energy: 0.003 local terms energy: -145.239763 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -44.552 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: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -525.075462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.075462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.386421 (E_RNA) where: Base-Base interactions energy: -392.831 where: short stacking energy: -144.293 Base-Backbone interact. energy: 1.989 local terms energy: -134.544493 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -509.653114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.653114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.665276 (E_RNA) where: Base-Base interactions energy: -370.902 where: short stacking energy: -134.787 Base-Backbone interact. energy: -0.002 local terms energy: -141.761143 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -515.789150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.789150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.659352 (E_RNA) where: Base-Base interactions energy: -396.004 where: short stacking energy: -142.772 Base-Backbone interact. energy: -1.189 local terms energy: -119.466717 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -486.030950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.030950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.975792 (E_RNA) where: Base-Base interactions energy: -377.481 where: short stacking energy: -129.211 Base-Backbone interact. energy: 1.221 local terms energy: -110.715845 where: bonds (distance) C4'-P energy: -4.920 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -435.627156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.627156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.227481 (E_RNA) where: Base-Base interactions energy: -328.768 where: short stacking energy: -105.969 Base-Backbone interact. energy: -0.307 local terms energy: -110.152896 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 3.600 (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: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -614.217128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.217128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.304321 (E_RNA) where: Base-Base interactions energy: -448.679 where: short stacking energy: -173.205 Base-Backbone interact. energy: -0.001 local terms energy: -165.624872 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -601.192221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.192221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.349064 (E_RNA) where: Base-Base interactions energy: -437.227 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.004 local terms energy: -164.468526 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -609.234399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.234399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.361317 (E_RNA) where: Base-Base interactions energy: -442.843 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.125 local terms energy: -167.807408 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -594.689477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.689477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.907758 (E_RNA) where: Base-Base interactions energy: -440.774 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.001 local terms energy: -154.132387 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -48.742 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: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -547.373526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.373526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.950203 (E_RNA) where: Base-Base interactions energy: -406.071 where: short stacking energy: -150.823 Base-Backbone interact. energy: 0.704 local terms energy: -142.584167 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -538.459950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.459950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.839047 (E_RNA) where: Base-Base interactions energy: -400.987 where: short stacking energy: -147.384 Base-Backbone interact. energy: 4.609 local terms energy: -142.461088 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -38.811 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: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -507.195534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.195534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.482202 (E_RNA) where: Base-Base interactions energy: -368.887 where: short stacking energy: -138.668 Base-Backbone interact. energy: -0.038 local terms energy: -141.556481 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -521.937842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.937842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.591496 (E_RNA) where: Base-Base interactions energy: -384.555 where: short stacking energy: -136.596 Base-Backbone interact. energy: 0.640 local terms energy: -138.676278 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -481.269120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.269120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.251058 (E_RNA) where: Base-Base interactions energy: -360.116 where: short stacking energy: -129.003 Base-Backbone interact. energy: 5.704 local terms energy: -131.838364 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -440.001370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.001370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.142149 (E_RNA) where: Base-Base interactions energy: -340.269 where: short stacking energy: -127.930 Base-Backbone interact. energy: 1.983 local terms energy: -112.855972 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: 11.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -602.461285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.461285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.771491 (E_RNA) where: Base-Base interactions energy: -444.000 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.002 local terms energy: -158.769319 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -603.439146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.439146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.798035 (E_RNA) where: Base-Base interactions energy: -449.176 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.001 local terms energy: -155.584426 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -591.026991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.026991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.216595 (E_RNA) where: Base-Base interactions energy: -434.656 where: short stacking energy: -162.368 Base-Backbone interact. energy: -0.005 local terms energy: -156.579233 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -584.296850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.296850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.854326 (E_RNA) where: Base-Base interactions energy: -425.583 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.001 local terms energy: -159.270728 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -51.585 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: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -545.001638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.001638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.963731 (E_RNA) where: Base-Base interactions energy: -401.765 where: short stacking energy: -142.898 Base-Backbone interact. energy: 1.280 local terms energy: -145.478565 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -512.852588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.852588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.328139 (E_RNA) where: Base-Base interactions energy: -382.114 where: short stacking energy: -145.077 Base-Backbone interact. energy: 0.513 local terms energy: -133.726349 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -533.551146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.551146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.268715 (E_RNA) where: Base-Base interactions energy: -399.856 where: short stacking energy: -148.983 Base-Backbone interact. energy: 1.649 local terms energy: -136.061669 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -39.252 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: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -491.049652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.049652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.743958 (E_RNA) where: Base-Base interactions energy: -369.833 where: short stacking energy: -127.327 Base-Backbone interact. energy: -0.399 local terms energy: -121.512277 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -34.044 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: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -503.545139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.545139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.316869 (E_RNA) where: Base-Base interactions energy: -381.396 where: short stacking energy: -136.379 Base-Backbone interact. energy: -0.686 local terms energy: -123.234645 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -457.296475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.296475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.987902 (E_RNA) where: Base-Base interactions energy: -336.920 where: short stacking energy: -125.819 Base-Backbone interact. energy: 0.859 local terms energy: -122.926195 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -628.658076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.658076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.724741 (E_RNA) where: Base-Base interactions energy: -462.242 where: short stacking energy: -174.327 Base-Backbone interact. energy: -0.239 local terms energy: -166.243168 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -48.944 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: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -598.052447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.052447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.345918 (E_RNA) where: Base-Base interactions energy: -441.985 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.001 local terms energy: -156.359839 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -48.540 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: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -599.622003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.622003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.992505 (E_RNA) where: Base-Base interactions energy: -442.572 where: short stacking energy: -171.418 Base-Backbone interact. energy: -0.003 local terms energy: -158.679730 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -580.053313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.053313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.706852 (E_RNA) where: Base-Base interactions energy: -420.943 where: short stacking energy: -154.256 Base-Backbone interact. energy: -0.000 local terms energy: -159.763188 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -49.030 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: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -548.181155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.181155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.584067 (E_RNA) where: Base-Base interactions energy: -412.634 where: short stacking energy: -148.618 Base-Backbone interact. energy: 0.884 local terms energy: -136.833675 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -38.536 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: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -509.329976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.329976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.224929 (E_RNA) where: Base-Base interactions energy: -379.730 where: short stacking energy: -147.015 Base-Backbone interact. energy: 0.421 local terms energy: -132.915971 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -512.582605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.582605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.943350 (E_RNA) where: Base-Base interactions energy: -383.306 where: short stacking energy: -136.061 Base-Backbone interact. energy: -1.322 local terms energy: -129.315010 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -533.254410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.254410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.816302 (E_RNA) where: Base-Base interactions energy: -391.730 where: short stacking energy: -139.655 Base-Backbone interact. energy: 0.708 local terms energy: -142.794300 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -476.946585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.946585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.146115 (E_RNA) where: Base-Base interactions energy: -360.583 where: short stacking energy: -125.424 Base-Backbone interact. energy: 0.194 local terms energy: -120.756854 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 4.200 (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: 340 Temperature: 1.350000 Total energy: -472.580756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.580756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.914407 (E_RNA) where: Base-Base interactions energy: -364.012 where: short stacking energy: -129.195 Base-Backbone interact. energy: 1.439 local terms energy: -115.341173 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 5.334 (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: 341 Temperature: 0.900000 Total energy: -612.013047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.013047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.422115 (E_RNA) where: Base-Base interactions energy: -443.626 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.001 local terms energy: -168.794641 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -600.321779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.321779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.715097 (E_RNA) where: Base-Base interactions energy: -437.036 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.001 local terms energy: -163.677851 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -51.517 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: 341 Temperature: 1.000000 Total energy: -599.143284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.143284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.167485 (E_RNA) where: Base-Base interactions energy: -430.632 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.212 local terms energy: -168.943262 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -584.379493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.379493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.567019 (E_RNA) where: Base-Base interactions energy: -436.764 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.001 local terms energy: -147.802609 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -545.783882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.783882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.993166 (E_RNA) where: Base-Base interactions energy: -400.962 where: short stacking energy: -145.501 Base-Backbone interact. energy: -1.078 local terms energy: -144.952900 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -529.281189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.281189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.217956 (E_RNA) where: Base-Base interactions energy: -390.222 where: short stacking energy: -136.837 Base-Backbone interact. energy: -0.074 local terms energy: -141.921413 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 2.937 (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: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -510.284973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.284973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.982842 (E_RNA) where: Base-Base interactions energy: -379.149 where: short stacking energy: -137.896 Base-Backbone interact. energy: -0.134 local terms energy: -131.700106 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -524.639812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.639812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.956354 (E_RNA) where: Base-Base interactions energy: -392.290 where: short stacking energy: -147.032 Base-Backbone interact. energy: 1.501 local terms energy: -138.167242 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -482.983820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.983820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.881908 (E_RNA) where: Base-Base interactions energy: -362.046 where: short stacking energy: -127.746 Base-Backbone interact. energy: 0.162 local terms energy: -123.997390 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -470.088887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.088887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.118788 (E_RNA) where: Base-Base interactions energy: -345.544 where: short stacking energy: -123.444 Base-Backbone interact. energy: -0.140 local terms energy: -125.434689 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -611.513374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.513374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.718161 (E_RNA) where: Base-Base interactions energy: -447.621 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.003 local terms energy: -164.093671 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -602.096547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.096547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.376422 (E_RNA) where: Base-Base interactions energy: -436.710 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.042 local terms energy: -165.625058 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -588.240394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.240394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.326778 (E_RNA) where: Base-Base interactions energy: -436.897 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.001 local terms energy: -151.429074 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -47.100 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: 342 Temperature: 1.050000 Total energy: -590.086811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.086811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.465198 (E_RNA) where: Base-Base interactions energy: -440.305 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.001 local terms energy: -150.267841 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -552.775041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.775041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.337738 (E_RNA) where: Base-Base interactions energy: -402.322 where: short stacking energy: -149.498 Base-Backbone interact. energy: 1.046 local terms energy: -152.060963 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -534.013443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.013443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.257488 (E_RNA) where: Base-Base interactions energy: -400.992 where: short stacking energy: -149.283 Base-Backbone interact. energy: -0.365 local terms energy: -132.901297 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -40.637 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: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -497.083356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.083356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.424335 (E_RNA) where: Base-Base interactions energy: -368.483 where: short stacking energy: -130.222 Base-Backbone interact. energy: 0.320 local terms energy: -130.261605 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 1.341 (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: 342 Temperature: 1.250000 Total energy: -519.199345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.199345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.739645 (E_RNA) where: Base-Base interactions energy: -390.167 where: short stacking energy: -142.657 Base-Backbone interact. energy: 2.133 local terms energy: -131.705155 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -495.753048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.753048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.713183 (E_RNA) where: Base-Base interactions energy: -362.562 where: short stacking energy: -131.877 Base-Backbone interact. energy: -0.598 local terms energy: -133.554012 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -38.922 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: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -482.296801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.296801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.565582 (E_RNA) where: Base-Base interactions energy: -359.591 where: short stacking energy: -130.031 Base-Backbone interact. energy: -0.366 local terms energy: -123.609021 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -605.822431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.822431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.171202 (E_RNA) where: Base-Base interactions energy: -440.670 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.003 local terms energy: -165.499030 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -600.111900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.111900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.366568 (E_RNA) where: Base-Base interactions energy: -437.489 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.212 local terms energy: -162.665289 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -49.057 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: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -601.867190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.867190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.981017 (E_RNA) where: Base-Base interactions energy: -435.506 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.001 local terms energy: -166.473952 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -583.977035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.977035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.108214 (E_RNA) where: Base-Base interactions energy: -434.000 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.002 local terms energy: -150.106683 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -554.125523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.125523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.457905 (E_RNA) where: Base-Base interactions energy: -405.784 where: short stacking energy: -148.719 Base-Backbone interact. energy: -0.420 local terms energy: -148.254199 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -41.609 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: 343 Temperature: 1.150000 Total energy: -521.676458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.676458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.061630 (E_RNA) where: Base-Base interactions energy: -392.939 where: short stacking energy: -137.891 Base-Backbone interact. energy: -0.222 local terms energy: -130.247134 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -503.507509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.507509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.343129 (E_RNA) where: Base-Base interactions energy: -368.697 where: short stacking energy: -144.656 Base-Backbone interact. energy: 0.408 local terms energy: -140.054897 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -42.139 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: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -503.238774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.238774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.052590 (E_RNA) where: Base-Base interactions energy: -365.407 where: short stacking energy: -134.271 Base-Backbone interact. energy: -0.004 local terms energy: -139.641729 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -494.910568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.910568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.260493 (E_RNA) where: Base-Base interactions energy: -374.265 where: short stacking energy: -135.222 Base-Backbone interact. energy: 2.188 local terms energy: -124.183525 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -484.071403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.071403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.740335 (E_RNA) where: Base-Base interactions energy: -365.482 where: short stacking energy: -124.370 Base-Backbone interact. energy: 0.160 local terms energy: -119.418592 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -609.501836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.501836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.625249 (E_RNA) where: Base-Base interactions energy: -434.681 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.010 local terms energy: -174.934027 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -605.316220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.316220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.707819 (E_RNA) where: Base-Base interactions energy: -443.652 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.156 local terms energy: -161.899425 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -601.895500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.895500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.122425 (E_RNA) where: Base-Base interactions energy: -437.476 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.283 local terms energy: -164.363327 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -591.491350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.491350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.616140 (E_RNA) where: Base-Base interactions energy: -430.979 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.010 local terms energy: -160.627273 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -48.687 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: 344 Temperature: 1.100000 Total energy: -539.563686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.563686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.559817 (E_RNA) where: Base-Base interactions energy: -396.259 where: short stacking energy: -144.746 Base-Backbone interact. energy: -0.521 local terms energy: -143.779069 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -545.616183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.616183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.991065 (E_RNA) where: Base-Base interactions energy: -408.991 where: short stacking energy: -145.147 Base-Backbone interact. energy: -0.895 local terms energy: -136.105356 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -41.612 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: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -514.493703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.493703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.114978 (E_RNA) where: Base-Base interactions energy: -379.600 where: short stacking energy: -137.175 Base-Backbone interact. energy: -3.153 local terms energy: -134.361495 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 2.621 (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: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -484.795181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.795181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.501667 (E_RNA) where: Base-Base interactions energy: -353.887 where: short stacking energy: -125.744 Base-Backbone interact. energy: -0.036 local terms energy: -135.126198 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -505.760600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.760600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.415385 (E_RNA) where: Base-Base interactions energy: -377.804 where: short stacking energy: -134.917 Base-Backbone interact. energy: 0.741 local terms energy: -129.353095 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -40.889 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: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -484.011077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.011077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.817886 (E_RNA) where: Base-Base interactions energy: -367.457 where: short stacking energy: -127.353 Base-Backbone interact. energy: -0.815 local terms energy: -116.545287 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -604.625376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.625376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.723869 (E_RNA) where: Base-Base interactions energy: -448.741 where: short stacking energy: -171.755 Base-Backbone interact. energy: -0.001 local terms energy: -155.981602 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -608.032210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.032210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.130539 (E_RNA) where: Base-Base interactions energy: -443.004 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.000 local terms energy: -165.126052 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -51.817 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: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -598.393229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.393229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.546435 (E_RNA) where: Base-Base interactions energy: -437.909 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.004 local terms energy: -160.633429 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -606.029975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.029975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.311737 (E_RNA) where: Base-Base interactions energy: -440.182 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.001 local terms energy: -166.128732 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -550.725157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.725157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.141720 (E_RNA) where: Base-Base interactions energy: -415.660 where: short stacking energy: -153.415 Base-Backbone interact. energy: 1.825 local terms energy: -137.306673 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -39.679 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: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -540.886278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.886278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.698733 (E_RNA) where: Base-Base interactions energy: -407.235 where: short stacking energy: -152.854 Base-Backbone interact. energy: -0.775 local terms energy: -133.689473 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -505.963491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.963491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.004882 (E_RNA) where: Base-Base interactions energy: -367.961 where: short stacking energy: -132.774 Base-Backbone interact. energy: 1.272 local terms energy: -140.315289 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -494.195138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.195138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.522660 (E_RNA) where: Base-Base interactions energy: -369.106 where: short stacking energy: -135.564 Base-Backbone interact. energy: 0.518 local terms energy: -127.934158 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -506.378054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.378054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.777725 (E_RNA) where: Base-Base interactions energy: -370.565 where: short stacking energy: -139.082 Base-Backbone interact. energy: -0.669 local terms energy: -139.543438 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -498.273560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.273560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.954138 (E_RNA) where: Base-Base interactions energy: -368.087 where: short stacking energy: -137.610 Base-Backbone interact. energy: 0.800 local terms energy: -132.667226 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 1.681 (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: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -606.749703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.749703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.034237 (E_RNA) where: Base-Base interactions energy: -441.842 where: short stacking energy: -170.261 Base-Backbone interact. energy: -0.010 local terms energy: -165.182319 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -51.033 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: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -601.968210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.968210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.069176 (E_RNA) where: Base-Base interactions energy: -443.505 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.006 local terms energy: -158.558300 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -49.447 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: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -602.047998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.047998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.395006 (E_RNA) where: Base-Base interactions energy: -439.683 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.000 local terms energy: -162.711095 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -594.655577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.655577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.350176 (E_RNA) where: Base-Base interactions energy: -443.335 where: short stacking energy: -173.071 Base-Backbone interact. energy: -0.001 local terms energy: -153.267005 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -549.099266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.099266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.259927 (E_RNA) where: Base-Base interactions energy: -413.521 where: short stacking energy: -145.194 Base-Backbone interact. energy: -0.368 local terms energy: -137.371725 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 2.161 (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: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -549.588206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.588206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.866980 (E_RNA) where: Base-Base interactions energy: -407.931 where: short stacking energy: -152.120 Base-Backbone interact. energy: 1.786 local terms energy: -143.722210 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -492.689601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.689601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.162935 (E_RNA) where: Base-Base interactions energy: -376.487 where: short stacking energy: -135.597 Base-Backbone interact. energy: -0.302 local terms energy: -117.374104 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -503.927218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.927218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.238201 (E_RNA) where: Base-Base interactions energy: -364.962 where: short stacking energy: -132.541 Base-Backbone interact. energy: 0.390 local terms energy: -141.666408 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -485.287733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.287733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.790671 (E_RNA) where: Base-Base interactions energy: -351.010 where: short stacking energy: -130.403 Base-Backbone interact. energy: 2.088 local terms energy: -137.868673 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -481.081902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.081902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.382383 (E_RNA) where: Base-Base interactions energy: -363.170 where: short stacking energy: -131.263 Base-Backbone interact. energy: -1.136 local terms energy: -119.076745 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -35.739 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: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -604.699413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.699413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.076626 (E_RNA) where: Base-Base interactions energy: -445.647 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.000 local terms energy: -159.429636 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -609.302222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.302222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.495374 (E_RNA) where: Base-Base interactions energy: -437.382 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.001 local terms energy: -172.111814 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -604.183850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.183850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.341857 (E_RNA) where: Base-Base interactions energy: -444.496 where: short stacking energy: -174.381 Base-Backbone interact. energy: -0.000 local terms energy: -159.845079 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -52.145 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: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -602.958778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.958778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.061267 (E_RNA) where: Base-Base interactions energy: -443.533 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.569 local terms energy: -159.065925 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -552.448272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.448272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.090745 (E_RNA) where: Base-Base interactions energy: -400.657 where: short stacking energy: -150.584 Base-Backbone interact. energy: -0.057 local terms energy: -152.375944 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -539.518653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.518653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.784661 (E_RNA) where: Base-Base interactions energy: -401.424 where: short stacking energy: -147.290 Base-Backbone interact. energy: 1.081 local terms energy: -140.441383 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -494.261437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.261437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.144102 (E_RNA) where: Base-Base interactions energy: -359.038 where: short stacking energy: -130.380 Base-Backbone interact. energy: -0.618 local terms energy: -141.488129 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -40.764 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: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -519.544419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.544419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.401630 (E_RNA) where: Base-Base interactions energy: -380.021 where: short stacking energy: -138.527 Base-Backbone interact. energy: -0.412 local terms energy: -139.968929 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -473.541493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.541493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.413961 (E_RNA) where: Base-Base interactions energy: -349.433 where: short stacking energy: -126.263 Base-Backbone interact. energy: -0.149 local terms energy: -125.831809 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -496.627103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.627103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.554057 (E_RNA) where: Base-Base interactions energy: -373.815 where: short stacking energy: -133.241 Base-Backbone interact. energy: -0.334 local terms energy: -123.404493 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -37.031 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: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -611.459726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.459726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.724480 (E_RNA) where: Base-Base interactions energy: -441.612 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.282 local terms energy: -169.830938 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -51.961 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: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -605.793132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.793132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.923126 (E_RNA) where: Base-Base interactions energy: -436.760 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.001 local terms energy: -169.162431 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -597.998566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.998566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.093638 (E_RNA) where: Base-Base interactions energy: -438.043 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.001 local terms energy: -160.049660 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -49.730 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: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -582.886402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.886402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.246455 (E_RNA) where: Base-Base interactions energy: -426.963 where: short stacking energy: -165.963 Base-Backbone interact. energy: -0.042 local terms energy: -156.241579 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -532.232131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.232131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.606827 (E_RNA) where: Base-Base interactions energy: -396.509 where: short stacking energy: -140.659 Base-Backbone interact. energy: -0.130 local terms energy: -136.967320 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -530.024059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.024059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.435974 (E_RNA) where: Base-Base interactions energy: -400.235 where: short stacking energy: -145.412 Base-Backbone interact. energy: 0.599 local terms energy: -130.800378 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -38.392 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: 348 Temperature: 1.200000 Total energy: -515.629310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.629310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.957932 (E_RNA) where: Base-Base interactions energy: -386.336 where: short stacking energy: -141.569 Base-Backbone interact. energy: 8.231 local terms energy: -139.853225 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -482.631070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.631070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.468021 (E_RNA) where: Base-Base interactions energy: -364.896 where: short stacking energy: -136.320 Base-Backbone interact. energy: 0.026 local terms energy: -124.510078 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.913 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -488.266889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.266889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.681557 (E_RNA) where: Base-Base interactions energy: -355.979 where: short stacking energy: -129.079 Base-Backbone interact. energy: 0.274 local terms energy: -136.976292 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -39.482 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: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -473.804524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.804524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.387800 (E_RNA) where: Base-Base interactions energy: -351.136 where: short stacking energy: -126.799 Base-Backbone interact. energy: -0.564 local terms energy: -124.687873 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 2.583 (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: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -605.003821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.003821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.198747 (E_RNA) where: Base-Base interactions energy: -440.700 where: short stacking energy: -168.007 Base-Backbone interact. energy: -0.001 local terms energy: -164.498847 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -597.225058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.225058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.621982 (E_RNA) where: Base-Base interactions energy: -438.200 where: short stacking energy: -169.404 Base-Backbone interact. energy: -0.002 local terms energy: -159.419341 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -48.709 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: 349 Temperature: 1.000000 Total energy: -589.316682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.316682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.592033 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.001 local terms energy: -154.307637 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -586.467002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.467002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.843395 (E_RNA) where: Base-Base interactions energy: -436.437 where: short stacking energy: -162.780 Base-Backbone interact. energy: -0.006 local terms energy: -150.400494 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -547.785395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.785395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.485948 (E_RNA) where: Base-Base interactions energy: -392.064 where: short stacking energy: -146.889 Base-Backbone interact. energy: 0.832 local terms energy: -157.254184 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -40.897 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: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -531.342966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.342966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.349482 (E_RNA) where: Base-Base interactions energy: -402.290 where: short stacking energy: -142.289 Base-Backbone interact. energy: 1.112 local terms energy: -132.171289 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -531.656444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.656444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.167327 (E_RNA) where: Base-Base interactions energy: -399.025 where: short stacking energy: -153.793 Base-Backbone interact. energy: 0.369 local terms energy: -134.510852 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -507.359961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.359961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.746110 (E_RNA) where: Base-Base interactions energy: -384.699 where: short stacking energy: -144.003 Base-Backbone interact. energy: -1.081 local terms energy: -122.966044 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -500.778415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.778415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.882872 (E_RNA) where: Base-Base interactions energy: -374.231 where: short stacking energy: -134.245 Base-Backbone interact. energy: -0.078 local terms energy: -127.573875 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -38.498 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: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -472.409764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.409764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.416760 (E_RNA) where: Base-Base interactions energy: -350.920 where: short stacking energy: -125.197 Base-Backbone interact. energy: 0.683 local terms energy: -124.179341 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -613.032956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.032956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.121612 (E_RNA) where: Base-Base interactions energy: -445.900 where: short stacking energy: -171.450 Base-Backbone interact. energy: -0.003 local terms energy: -167.219198 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -608.301797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.301797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.385196 (E_RNA) where: Base-Base interactions energy: -444.420 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.001 local terms energy: -163.964291 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -596.588906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.588906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.766022 (E_RNA) where: Base-Base interactions energy: -438.974 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.001 local terms energy: -157.790677 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -590.895101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.895101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.068005 (E_RNA) where: Base-Base interactions energy: -431.159 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.004 local terms energy: -159.948538 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -534.232459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.232459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.539373 (E_RNA) where: Base-Base interactions energy: -392.054 where: short stacking energy: -134.751 Base-Backbone interact. energy: -0.508 local terms energy: -141.977331 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -542.445303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.445303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.942060 (E_RNA) where: Base-Base interactions energy: -395.903 where: short stacking energy: -138.516 Base-Backbone interact. energy: 3.591 local terms energy: -150.630518 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -534.407735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.407735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.740715 (E_RNA) where: Base-Base interactions energy: -393.829 where: short stacking energy: -142.261 Base-Backbone interact. energy: 0.496 local terms energy: -141.407633 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -518.627049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.627049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.201849 (E_RNA) where: Base-Base interactions energy: -391.629 where: short stacking energy: -147.482 Base-Backbone interact. energy: 0.389 local terms energy: -128.962371 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -489.002196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.002196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.531314 (E_RNA) where: Base-Base interactions energy: -368.539 where: short stacking energy: -137.618 Base-Backbone interact. energy: 0.824 local terms energy: -126.816839 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -471.843577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.843577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.554200 (E_RNA) where: Base-Base interactions energy: -361.372 where: short stacking energy: -134.509 Base-Backbone interact. energy: 1.185 local terms energy: -113.366723 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -612.910660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.910660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.097382 (E_RNA) where: Base-Base interactions energy: -441.198 where: short stacking energy: -168.199 Base-Backbone interact. energy: -0.001 local terms energy: -171.899120 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -591.642305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.642305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.761163 (E_RNA) where: Base-Base interactions energy: -434.063 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.281 local terms energy: -157.417113 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -50.772 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: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -593.663297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.663297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.059034 (E_RNA) where: Base-Base interactions energy: -437.652 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.002 local terms energy: -156.404505 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -587.371197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.371197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.074702 (E_RNA) where: Base-Base interactions energy: -431.830 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.000 local terms energy: -156.244760 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -534.223308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.223308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.328062 (E_RNA) where: Base-Base interactions energy: -392.085 where: short stacking energy: -140.670 Base-Backbone interact. energy: 0.196 local terms energy: -145.439007 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -534.670724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.670724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.116333 (E_RNA) where: Base-Base interactions energy: -398.410 where: short stacking energy: -149.006 Base-Backbone interact. energy: 4.196 local terms energy: -140.903001 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -41.294 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: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -520.908942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.908942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.523162 (E_RNA) where: Base-Base interactions energy: -392.421 where: short stacking energy: -145.606 Base-Backbone interact. energy: 0.138 local terms energy: -129.240912 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -519.604535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.604535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.610174 (E_RNA) where: Base-Base interactions energy: -388.476 where: short stacking energy: -141.738 Base-Backbone interact. energy: -0.417 local terms energy: -134.717838 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 4.006 (S_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: 351 Temperature: 1.300000 Total energy: -512.651855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.651855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.666670 (E_RNA) where: Base-Base interactions energy: -391.860 where: short stacking energy: -138.188 Base-Backbone interact. energy: 2.220 local terms energy: -124.026025 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -475.966125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.966125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.627715 (E_RNA) where: Base-Base interactions energy: -363.788 where: short stacking energy: -132.598 Base-Backbone interact. energy: 0.219 local terms energy: -113.058757 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -36.382 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: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -609.365946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.365946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.535306 (E_RNA) where: Base-Base interactions energy: -446.136 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.001 local terms energy: -163.398563 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -49.903 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: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -603.897859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.897859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.922959 (E_RNA) where: Base-Base interactions energy: -444.360 where: short stacking energy: -170.478 Base-Backbone interact. energy: -0.001 local terms energy: -159.561923 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -596.975908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.975908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.334919 (E_RNA) where: Base-Base interactions energy: -444.304 where: short stacking energy: -169.910 Base-Backbone interact. energy: -0.002 local terms energy: -153.028947 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -585.711375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.711375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.938862 (E_RNA) where: Base-Base interactions energy: -432.741 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.123 local terms energy: -153.075080 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -548.542267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.542267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.159068 (E_RNA) where: Base-Base interactions energy: -404.975 where: short stacking energy: -141.840 Base-Backbone interact. energy: 0.871 local terms energy: -148.055364 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -514.086222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.086222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.403367 (E_RNA) where: Base-Base interactions energy: -379.345 where: short stacking energy: -130.992 Base-Backbone interact. energy: 1.018 local terms energy: -138.077015 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 2.317 (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: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -520.855583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.855583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.751430 (E_RNA) where: Base-Base interactions energy: -395.976 where: short stacking energy: -149.914 Base-Backbone interact. energy: 2.558 local terms energy: -128.333208 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -39.789 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: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -512.999822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.999822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.962708 (E_RNA) where: Base-Base interactions energy: -378.814 where: short stacking energy: -138.807 Base-Backbone interact. energy: 0.356 local terms energy: -135.505066 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -38.148 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: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -499.574707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.574707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.813828 (E_RNA) where: Base-Base interactions energy: -380.539 where: short stacking energy: -131.897 Base-Backbone interact. energy: 1.877 local terms energy: -124.151828 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -470.588843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.588843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.467543 (E_RNA) where: Base-Base interactions energy: -352.486 where: short stacking energy: -127.898 Base-Backbone interact. energy: 1.991 local terms energy: -121.972368 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -613.221539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.221539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.321792 (E_RNA) where: Base-Base interactions energy: -444.340 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.001 local terms energy: -168.981549 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -610.145656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.145656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.380061 (E_RNA) where: Base-Base interactions energy: -442.952 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.009 local terms energy: -167.419958 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -601.979728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.979728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.028027 (E_RNA) where: Base-Base interactions energy: -441.590 where: short stacking energy: -170.369 Base-Backbone interact. energy: -0.000 local terms energy: -160.437448 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -49.223 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: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -536.061053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.061053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.541188 (E_RNA) where: Base-Base interactions energy: -404.403 where: short stacking energy: -142.028 Base-Backbone interact. energy: -0.667 local terms energy: -131.471478 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -584.654469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.654469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.457099 (E_RNA) where: Base-Base interactions energy: -434.921 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.000 local terms energy: -150.535657 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -538.827270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.827270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.163663 (E_RNA) where: Base-Base interactions energy: -406.904 where: short stacking energy: -148.871 Base-Backbone interact. energy: -0.051 local terms energy: -132.208621 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -523.085110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.085110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.146418 (E_RNA) where: Base-Base interactions energy: -385.807 where: short stacking energy: -134.046 Base-Backbone interact. energy: 0.538 local terms energy: -138.877931 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -527.990355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.990355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.476984 (E_RNA) where: Base-Base interactions energy: -398.513 where: short stacking energy: -147.713 Base-Backbone interact. energy: 1.822 local terms energy: -131.786683 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -37.905 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: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -501.785446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.785446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.340632 (E_RNA) where: Base-Base interactions energy: -375.047 where: short stacking energy: -134.713 Base-Backbone interact. energy: -0.360 local terms energy: -127.934067 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -490.005775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.005775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.625849 (E_RNA) where: Base-Base interactions energy: -357.198 where: short stacking energy: -135.527 Base-Backbone interact. energy: -0.073 local terms energy: -135.355354 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 2.620 (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: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -609.411284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.411284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.019378 (E_RNA) where: Base-Base interactions energy: -442.114 where: short stacking energy: -170.740 Base-Backbone interact. energy: -0.696 local terms energy: -167.209254 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -48.643 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: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -603.459296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.459296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.827508 (E_RNA) where: Base-Base interactions energy: -436.615 where: short stacking energy: -169.553 Base-Backbone interact. energy: -0.001 local terms energy: -167.211595 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -50.213 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: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -605.110056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.110056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.244928 (E_RNA) where: Base-Base interactions energy: -448.395 where: short stacking energy: -172.392 Base-Backbone interact. energy: -0.000 local terms energy: -156.849748 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -50.895 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: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -544.312237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.312237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.565139 (E_RNA) where: Base-Base interactions energy: -409.102 where: short stacking energy: -149.852 Base-Backbone interact. energy: 0.966 local terms energy: -136.428819 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -37.114 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: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -583.839698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.839698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.118696 (E_RNA) where: Base-Base interactions energy: -428.070 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.001 local terms energy: -156.047898 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -47.470 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: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -522.886767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.886767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.248557 (E_RNA) where: Base-Base interactions energy: -396.518 where: short stacking energy: -140.125 Base-Backbone interact. energy: 0.076 local terms energy: -126.806453 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -37.089 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: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -528.286276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.286276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.543368 (E_RNA) where: Base-Base interactions energy: -390.796 where: short stacking energy: -142.062 Base-Backbone interact. energy: 0.308 local terms energy: -139.055484 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -510.594955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.594955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.119893 (E_RNA) where: Base-Base interactions energy: -385.156 where: short stacking energy: -139.482 Base-Backbone interact. energy: 3.290 local terms energy: -130.253747 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -506.723266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.723266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.129213 (E_RNA) where: Base-Base interactions energy: -382.946 where: short stacking energy: -129.025 Base-Backbone interact. energy: 4.117 local terms energy: -128.300524 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -492.540048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.540048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.627322 (E_RNA) where: Base-Base interactions energy: -370.938 where: short stacking energy: -138.095 Base-Backbone interact. energy: 1.404 local terms energy: -126.737368 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.644 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -604.803304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.803304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.862228 (E_RNA) where: Base-Base interactions energy: -444.971 where: short stacking energy: -165.331 Base-Backbone interact. energy: -0.312 local terms energy: -159.579741 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -49.564 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: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -602.384259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.384259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.542135 (E_RNA) where: Base-Base interactions energy: -445.346 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.004 local terms energy: -157.191726 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -598.958108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.958108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.144663 (E_RNA) where: Base-Base interactions energy: -442.825 where: short stacking energy: -170.936 Base-Backbone interact. energy: -0.042 local terms energy: -156.277511 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -50.942 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: 355 Temperature: 1.050000 Total energy: -580.629574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.629574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.293456 (E_RNA) where: Base-Base interactions energy: -429.899 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.004 local terms energy: -151.390307 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -530.555203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.555203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.468046 (E_RNA) where: Base-Base interactions energy: -390.054 where: short stacking energy: -140.406 Base-Backbone interact. energy: -0.930 local terms energy: -143.483903 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -37.769 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: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -540.195489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.195489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.666973 (E_RNA) where: Base-Base interactions energy: -396.190 where: short stacking energy: -143.581 Base-Backbone interact. energy: 1.032 local terms energy: -145.508541 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -522.176978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.176978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.462363 (E_RNA) where: Base-Base interactions energy: -386.961 where: short stacking energy: -146.771 Base-Backbone interact. energy: -0.098 local terms energy: -136.404035 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -522.524100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.524100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.248844 (E_RNA) where: Base-Base interactions energy: -395.482 where: short stacking energy: -141.331 Base-Backbone interact. energy: 0.673 local terms energy: -128.440195 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -40.897 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: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -484.807818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.807818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.823089 (E_RNA) where: Base-Base interactions energy: -361.592 where: short stacking energy: -130.553 Base-Backbone interact. energy: -2.232 local terms energy: -122.998538 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -500.580531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.580531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.473589 (E_RNA) where: Base-Base interactions energy: -373.105 where: short stacking energy: -130.215 Base-Backbone interact. energy: 2.143 local terms energy: -130.511296 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -616.825017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.825017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.969350 (E_RNA) where: Base-Base interactions energy: -446.388 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.042 local terms energy: -170.540134 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -52.278 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -600.603868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.603868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.024302 (E_RNA) where: Base-Base interactions energy: -439.366 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.001 local terms energy: -161.657318 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -606.106747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.106747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.358634 (E_RNA) where: Base-Base interactions energy: -449.077 where: short stacking energy: -170.568 Base-Backbone interact. energy: -0.004 local terms energy: -157.278294 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -582.520867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.520867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.769072 (E_RNA) where: Base-Base interactions energy: -428.900 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.001 local terms energy: -153.868545 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -548.859008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.859008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.502683 (E_RNA) where: Base-Base interactions energy: -404.257 where: short stacking energy: -147.161 Base-Backbone interact. energy: -0.823 local terms energy: -144.422604 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -527.651219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.651219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.358583 (E_RNA) where: Base-Base interactions energy: -403.082 where: short stacking energy: -139.399 Base-Backbone interact. energy: 0.144 local terms energy: -125.421198 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -525.459445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.459445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.957677 (E_RNA) where: Base-Base interactions energy: -398.564 where: short stacking energy: -145.371 Base-Backbone interact. energy: 1.259 local terms energy: -128.652951 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -522.864846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.864846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.566417 (E_RNA) where: Base-Base interactions energy: -387.897 where: short stacking energy: -149.557 Base-Backbone interact. energy: 0.272 local terms energy: -135.941456 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -512.197855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.197855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.110599 (E_RNA) where: Base-Base interactions energy: -379.572 where: short stacking energy: -137.711 Base-Backbone interact. energy: 1.648 local terms energy: -135.186742 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -466.802488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.802488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.172267 (E_RNA) where: Base-Base interactions energy: -347.719 where: short stacking energy: -127.290 Base-Backbone interact. energy: 3.702 local terms energy: -126.155833 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -610.038913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.038913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.725640 (E_RNA) where: Base-Base interactions energy: -440.930 where: short stacking energy: -172.670 Base-Backbone interact. energy: -0.320 local terms energy: -169.475815 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -48.804 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: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -607.142177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.142177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.247790 (E_RNA) where: Base-Base interactions energy: -443.210 where: short stacking energy: -169.311 Base-Backbone interact. energy: -0.000 local terms energy: -164.037647 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -49.300 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: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -589.842106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.842106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.063712 (E_RNA) where: Base-Base interactions energy: -436.213 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.160 local terms energy: -153.691039 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -51.080 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: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -592.243647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.243647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.424726 (E_RNA) where: Base-Base interactions energy: -440.484 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.001 local terms energy: -151.939865 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -49.918 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: 357 Temperature: 1.100000 Total energy: -538.927357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.927357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.751045 (E_RNA) where: Base-Base interactions energy: -397.769 where: short stacking energy: -145.587 Base-Backbone interact. energy: -0.014 local terms energy: -142.967620 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -553.003026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.003026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.887880 (E_RNA) where: Base-Base interactions energy: -418.402 where: short stacking energy: -156.766 Base-Backbone interact. energy: -1.310 local terms energy: -134.176121 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -528.040648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.040648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.506359 (E_RNA) where: Base-Base interactions energy: -387.667 where: short stacking energy: -145.453 Base-Backbone interact. energy: 0.192 local terms energy: -141.030390 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -518.556529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.556529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.229676 (E_RNA) where: Base-Base interactions energy: -385.577 where: short stacking energy: -140.214 Base-Backbone interact. energy: 2.154 local terms energy: -135.806662 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -508.747772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.747772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.182305 (E_RNA) where: Base-Base interactions energy: -384.403 where: short stacking energy: -141.264 Base-Backbone interact. energy: -0.337 local terms energy: -125.441922 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -39.561 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: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -475.874182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.874182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.027507 (E_RNA) where: Base-Base interactions energy: -342.420 where: short stacking energy: -123.671 Base-Backbone interact. energy: -0.734 local terms energy: -134.873794 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -602.926684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.926684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.537076 (E_RNA) where: Base-Base interactions energy: -442.228 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.041 local terms energy: -161.268052 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -50.227 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: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -610.212476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.212476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.580308 (E_RNA) where: Base-Base interactions energy: -439.193 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.000 local terms energy: -171.386726 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -51.389 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: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -599.098752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.098752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.218179 (E_RNA) where: Base-Base interactions energy: -433.667 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.000 local terms energy: -165.550892 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -576.453467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.453467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.840694 (E_RNA) where: Base-Base interactions energy: -427.454 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.578 local terms energy: -148.808813 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -556.858874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.858874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.493497 (E_RNA) where: Base-Base interactions energy: -413.718 where: short stacking energy: -149.369 Base-Backbone interact. energy: -1.635 local terms energy: -143.140359 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -529.239152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.239152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.672578 (E_RNA) where: Base-Base interactions energy: -402.527 where: short stacking energy: -145.942 Base-Backbone interact. energy: 0.138 local terms energy: -128.283908 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -38.429 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: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -513.961757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.961757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.692653 (E_RNA) where: Base-Base interactions energy: -378.667 where: short stacking energy: -132.454 Base-Backbone interact. energy: 0.106 local terms energy: -137.131987 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -518.037407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.037407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.504006 (E_RNA) where: Base-Base interactions energy: -399.340 where: short stacking energy: -143.846 Base-Backbone interact. energy: 1.516 local terms energy: -123.661511 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.982 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -520.153428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.153428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.729418 (E_RNA) where: Base-Base interactions energy: -391.216 where: short stacking energy: -145.739 Base-Backbone interact. energy: 1.000 local terms energy: -130.513490 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -492.632257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.632257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.215575 (E_RNA) where: Base-Base interactions energy: -362.791 where: short stacking energy: -133.306 Base-Backbone interact. energy: 0.834 local terms energy: -132.258687 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -604.364194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.364194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.743106 (E_RNA) where: Base-Base interactions energy: -435.978 where: short stacking energy: -169.595 Base-Backbone interact. energy: -0.042 local terms energy: -168.723507 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -608.229519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.229519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.462207 (E_RNA) where: Base-Base interactions energy: -450.352 where: short stacking energy: -176.315 Base-Backbone interact. energy: -0.000 local terms energy: -158.109651 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -603.249371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.249371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.499315 (E_RNA) where: Base-Base interactions energy: -444.199 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.001 local terms energy: -159.299559 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -582.669629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.669629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.048052 (E_RNA) where: Base-Base interactions energy: -437.981 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.240 local terms energy: -144.827132 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -560.672626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.672626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.587650 (E_RNA) where: Base-Base interactions energy: -416.819 where: short stacking energy: -153.999 Base-Backbone interact. energy: -1.842 local terms energy: -142.927064 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -541.574465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.574465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.014588 (E_RNA) where: Base-Base interactions energy: -395.473 where: short stacking energy: -147.255 Base-Backbone interact. energy: 1.071 local terms energy: -147.613094 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -533.641362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.641362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.729556 (E_RNA) where: Base-Base interactions energy: -392.723 where: short stacking energy: -148.583 Base-Backbone interact. energy: -0.589 local terms energy: -142.416940 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -521.015846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.015846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.655185 (E_RNA) where: Base-Base interactions energy: -392.080 where: short stacking energy: -143.480 Base-Backbone interact. energy: -0.439 local terms energy: -131.640807 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.504 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -513.612435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.612435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.523203 (E_RNA) where: Base-Base interactions energy: -393.184 where: short stacking energy: -146.847 Base-Backbone interact. energy: 4.641 local terms energy: -125.980249 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -481.922244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.922244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.023124 (E_RNA) where: Base-Base interactions energy: -373.730 where: short stacking energy: -130.981 Base-Backbone interact. energy: -0.327 local terms energy: -108.965748 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -612.630167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.630167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.882171 (E_RNA) where: Base-Base interactions energy: -447.949 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.289 local terms energy: -164.644558 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -609.420434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.420434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.478720 (E_RNA) where: Base-Base interactions energy: -445.831 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.000 local terms energy: -163.647688 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -592.871273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.871273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.029255 (E_RNA) where: Base-Base interactions energy: -438.883 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.008 local terms energy: -154.138047 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -46.657 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: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -596.606237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.606237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.160539 (E_RNA) where: Base-Base interactions energy: -443.376 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.122 local terms energy: -153.662336 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -546.096187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.096187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.722559 (E_RNA) where: Base-Base interactions energy: -404.652 where: short stacking energy: -144.955 Base-Backbone interact. energy: -0.194 local terms energy: -141.876628 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -548.639654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.639654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.063781 (E_RNA) where: Base-Base interactions energy: -412.177 where: short stacking energy: -151.377 Base-Backbone interact. energy: 0.433 local terms energy: -137.319797 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -43.698 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: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -544.123973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.123973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.243227 (E_RNA) where: Base-Base interactions energy: -399.200 where: short stacking energy: -141.392 Base-Backbone interact. energy: -0.894 local terms energy: -145.148697 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -506.087841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.087841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.564229 (E_RNA) where: Base-Base interactions energy: -379.283 where: short stacking energy: -143.475 Base-Backbone interact. energy: 0.306 local terms energy: -131.101469 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -524.804056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.804056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.910734 (E_RNA) where: Base-Base interactions energy: -388.838 where: short stacking energy: -143.571 Base-Backbone interact. energy: 1.671 local terms energy: -138.743501 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -489.302755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.302755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.273702 (E_RNA) where: Base-Base interactions energy: -366.155 where: short stacking energy: -131.898 Base-Backbone interact. energy: -0.863 local terms energy: -123.256339 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -607.882458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.882458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.939454 (E_RNA) where: Base-Base interactions energy: -445.762 where: short stacking energy: -174.884 Base-Backbone interact. energy: -0.400 local terms energy: -161.777906 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -48.092 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: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -597.501508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.501508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.640093 (E_RNA) where: Base-Base interactions energy: -433.664 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.001 local terms energy: -163.974986 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.931 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: 361 Temperature: 1.000000 Total energy: -594.162946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.162946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.313637 (E_RNA) where: Base-Base interactions energy: -434.935 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.005 local terms energy: -159.372971 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -49.904 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: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -559.322040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.322040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.219139 (E_RNA) where: Base-Base interactions energy: -411.583 where: short stacking energy: -150.788 Base-Backbone interact. energy: -1.798 local terms energy: -146.837938 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -40.747 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: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -583.756112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.756112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.244431 (E_RNA) where: Base-Base interactions energy: -431.363 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.156 local terms energy: -152.725591 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -532.565408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.565408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.988681 (E_RNA) where: Base-Base interactions energy: -392.174 where: short stacking energy: -142.088 Base-Backbone interact. energy: 0.090 local terms energy: -140.903794 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -535.884616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.884616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.594910 (E_RNA) where: Base-Base interactions energy: -399.449 where: short stacking energy: -140.465 Base-Backbone interact. energy: 1.098 local terms energy: -138.243710 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -42.654 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: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -504.932400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.932400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.262863 (E_RNA) where: Base-Base interactions energy: -370.595 where: short stacking energy: -137.239 Base-Backbone interact. energy: 0.418 local terms energy: -138.085760 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -515.091976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.091976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.615421 (E_RNA) where: Base-Base interactions energy: -388.634 where: short stacking energy: -150.383 Base-Backbone interact. energy: 2.787 local terms energy: -129.768717 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -470.270820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.270820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.363590 (E_RNA) where: Base-Base interactions energy: -353.726 where: short stacking energy: -130.734 Base-Backbone interact. energy: 0.286 local terms energy: -118.923537 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -610.520185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.520185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.625559 (E_RNA) where: Base-Base interactions energy: -448.159 where: short stacking energy: -171.285 Base-Backbone interact. energy: -0.217 local terms energy: -163.018996 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -594.257154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.257154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.515925 (E_RNA) where: Base-Base interactions energy: -436.741 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.002 local terms energy: -157.772973 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -603.022768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.022768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.273514 (E_RNA) where: Base-Base interactions energy: -435.157 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.001 local terms energy: -168.115815 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -554.872859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.872859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.330144 (E_RNA) where: Base-Base interactions energy: -405.824 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.901 local terms energy: -149.604960 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -586.334660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.334660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.561434 (E_RNA) where: Base-Base interactions energy: -426.276 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.124 local terms energy: -160.161811 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -544.767371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.767371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.447683 (E_RNA) where: Base-Base interactions energy: -402.361 where: short stacking energy: -143.293 Base-Backbone interact. energy: 1.856 local terms energy: -144.942451 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -538.883757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.883757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.633639 (E_RNA) where: Base-Base interactions energy: -397.180 where: short stacking energy: -146.056 Base-Backbone interact. energy: -0.240 local terms energy: -143.213059 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -500.901356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.901356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.237941 (E_RNA) where: Base-Base interactions energy: -364.622 where: short stacking energy: -130.633 Base-Backbone interact. energy: 1.709 local terms energy: -139.325029 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -506.765514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.765514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.052258 (E_RNA) where: Base-Base interactions energy: -385.046 where: short stacking energy: -142.737 Base-Backbone interact. energy: 2.833 local terms energy: -125.839953 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -480.182481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.182481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.036806 (E_RNA) where: Base-Base interactions energy: -353.966 where: short stacking energy: -123.612 Base-Backbone interact. energy: 0.701 local terms energy: -128.771538 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -618.600328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.600328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.864322 (E_RNA) where: Base-Base interactions energy: -444.666 where: short stacking energy: -173.549 Base-Backbone interact. energy: -0.042 local terms energy: -174.157188 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -607.179351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.179351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.894064 (E_RNA) where: Base-Base interactions energy: -441.684 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.001 local terms energy: -166.209583 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -51.683 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: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -597.653821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.653821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.828347 (E_RNA) where: Base-Base interactions energy: -431.292 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.123 local terms energy: -166.413885 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -51.422 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: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -589.121412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.121412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.437646 (E_RNA) where: Base-Base interactions energy: -431.053 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.003 local terms energy: -158.381747 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -50.308 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: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -541.902879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.902879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.149543 (E_RNA) where: Base-Base interactions energy: -402.671 where: short stacking energy: -146.718 Base-Backbone interact. energy: -0.281 local terms energy: -139.197521 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -545.825485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.825485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.708601 (E_RNA) where: Base-Base interactions energy: -400.231 where: short stacking energy: -149.642 Base-Backbone interact. energy: 1.720 local terms energy: -148.196767 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -534.444226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.444226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.267500 (E_RNA) where: Base-Base interactions energy: -403.800 where: short stacking energy: -148.494 Base-Backbone interact. energy: -0.697 local terms energy: -130.770297 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -503.488497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.488497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.073898 (E_RNA) where: Base-Base interactions energy: -379.410 where: short stacking energy: -141.112 Base-Backbone interact. energy: 4.127 local terms energy: -128.790691 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -466.216820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.216820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.438040 (E_RNA) where: Base-Base interactions energy: -366.495 where: short stacking energy: -132.756 Base-Backbone interact. energy: 1.588 local terms energy: -104.458689 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -453.811151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.811151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.968614 (E_RNA) where: Base-Base interactions energy: -348.364 where: short stacking energy: -125.968 Base-Backbone interact. energy: 0.326 local terms energy: -109.930299 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 4.157 (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: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -618.783733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.783733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.983171 (E_RNA) where: Base-Base interactions energy: -444.434 where: short stacking energy: -172.821 Base-Backbone interact. energy: -0.000 local terms energy: -174.549324 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -602.565431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.565431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.634139 (E_RNA) where: Base-Base interactions energy: -433.453 where: short stacking energy: -167.636 Base-Backbone interact. energy: -0.005 local terms energy: -169.530413 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -601.974261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.974261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.455528 (E_RNA) where: Base-Base interactions energy: -429.790 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.402 local terms energy: -172.263390 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -51.384 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: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -587.134599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.134599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.315964 (E_RNA) where: Base-Base interactions energy: -433.551 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.251 local terms energy: -153.514474 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -47.943 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: 364 Temperature: 1.100000 Total energy: -540.353871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.353871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.700565 (E_RNA) where: Base-Base interactions energy: -398.293 where: short stacking energy: -141.702 Base-Backbone interact. energy: -1.342 local terms energy: -142.065442 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -37.945 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: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -553.511948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.511948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.009128 (E_RNA) where: Base-Base interactions energy: -408.453 where: short stacking energy: -151.936 Base-Backbone interact. energy: 2.672 local terms energy: -148.227908 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -536.630414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.630414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.994456 (E_RNA) where: Base-Base interactions energy: -396.576 where: short stacking energy: -139.976 Base-Backbone interact. energy: -1.719 local terms energy: -140.699945 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 2.364 (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: 364 Temperature: 1.250000 Total energy: -513.489333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.489333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.970445 (E_RNA) where: Base-Base interactions energy: -387.475 where: short stacking energy: -140.036 Base-Backbone interact. energy: -0.158 local terms energy: -126.337078 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -479.760025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.760025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.879067 (E_RNA) where: Base-Base interactions energy: -358.679 where: short stacking energy: -126.630 Base-Backbone interact. energy: 0.786 local terms energy: -124.360415 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -499.501811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.501811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.054210 (E_RNA) where: Base-Base interactions energy: -379.871 where: short stacking energy: -136.653 Base-Backbone interact. energy: 0.893 local terms energy: -126.075427 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -624.420607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.420607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.742782 (E_RNA) where: Base-Base interactions energy: -448.350 where: short stacking energy: -172.746 Base-Backbone interact. energy: -0.216 local terms energy: -176.175969 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -605.534315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.534315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.674326 (E_RNA) where: Base-Base interactions energy: -446.404 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.001 local terms energy: -159.268949 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -598.685779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.685779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.881223 (E_RNA) where: Base-Base interactions energy: -439.763 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.123 local terms energy: -158.995230 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -589.512166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.512166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.001524 (E_RNA) where: Base-Base interactions energy: -430.355 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.589 local terms energy: -159.057857 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -51.897 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: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -544.333005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.333005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.490939 (E_RNA) where: Base-Base interactions energy: -405.858 where: short stacking energy: -145.036 Base-Backbone interact. energy: 1.447 local terms energy: -141.079742 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -39.540 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: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -552.749134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.749134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.227121 (E_RNA) where: Base-Base interactions energy: -401.962 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.601 local terms energy: -150.664119 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -41.121 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: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -539.968499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.968499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.536431 (E_RNA) where: Base-Base interactions energy: -399.256 where: short stacking energy: -143.385 Base-Backbone interact. energy: -0.665 local terms energy: -141.615366 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -505.610629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.610629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.996238 (E_RNA) where: Base-Base interactions energy: -378.527 where: short stacking energy: -141.106 Base-Backbone interact. energy: -0.467 local terms energy: -127.002603 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -39.797 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: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -501.659839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.659839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.258784 (E_RNA) where: Base-Base interactions energy: -365.628 where: short stacking energy: -132.823 Base-Backbone interact. energy: -0.509 local terms energy: -137.122151 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -475.041300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.041300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.946516 (E_RNA) where: Base-Base interactions energy: -366.484 where: short stacking energy: -131.117 Base-Backbone interact. energy: 2.641 local terms energy: -118.103807 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -615.103703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.103703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.309080 (E_RNA) where: Base-Base interactions energy: -448.318 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.165 local terms energy: -166.826579 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -603.815283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.815283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.903119 (E_RNA) where: Base-Base interactions energy: -445.222 where: short stacking energy: -169.412 Base-Backbone interact. energy: -0.001 local terms energy: -158.680817 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -601.091762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.091762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.423535 (E_RNA) where: Base-Base interactions energy: -443.567 where: short stacking energy: -172.458 Base-Backbone interact. energy: -0.006 local terms energy: -157.850582 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -587.347455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.347455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.567325 (E_RNA) where: Base-Base interactions energy: -440.706 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.240 local terms energy: -146.622139 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -543.051974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.051974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.285008 (E_RNA) where: Base-Base interactions energy: -419.077 where: short stacking energy: -150.608 Base-Backbone interact. energy: 1.002 local terms energy: -125.210367 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -38.601 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: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -547.345011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.345011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.720923 (E_RNA) where: Base-Base interactions energy: -400.675 where: short stacking energy: -145.409 Base-Backbone interact. energy: -0.645 local terms energy: -146.400830 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -536.063238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.063238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.682007 (E_RNA) where: Base-Base interactions energy: -403.120 where: short stacking energy: -145.970 Base-Backbone interact. energy: -0.036 local terms energy: -133.525432 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -40.697 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: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -519.369272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.369272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.552607 (E_RNA) where: Base-Base interactions energy: -388.574 where: short stacking energy: -139.453 Base-Backbone interact. energy: -0.078 local terms energy: -131.900498 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -491.015918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.015918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.342006 (E_RNA) where: Base-Base interactions energy: -356.560 where: short stacking energy: -139.469 Base-Backbone interact. energy: -0.634 local terms energy: -136.148305 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -477.675170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.675170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.716748 (E_RNA) where: Base-Base interactions energy: -348.347 where: short stacking energy: -128.859 Base-Backbone interact. energy: -0.191 local terms energy: -136.092502 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -623.604264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.604264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.768401 (E_RNA) where: Base-Base interactions energy: -456.438 where: short stacking energy: -176.910 Base-Backbone interact. energy: -0.211 local terms energy: -167.118939 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -51.651 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: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -599.976708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.976708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.061063 (E_RNA) where: Base-Base interactions energy: -441.641 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.001 local terms energy: -158.595881 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -601.009179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.009179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.196606 (E_RNA) where: Base-Base interactions energy: -438.910 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.001 local terms energy: -162.285663 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -560.219935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.219935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.863404 (E_RNA) where: Base-Base interactions energy: -416.451 where: short stacking energy: -153.980 Base-Backbone interact. energy: 0.165 local terms energy: -144.578003 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -582.417193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.417193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.684587 (E_RNA) where: Base-Base interactions energy: -438.327 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.000 local terms energy: -144.357557 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -547.422074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.422074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.907271 (E_RNA) where: Base-Base interactions energy: -416.930 where: short stacking energy: -152.982 Base-Backbone interact. energy: -1.658 local terms energy: -129.318929 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -535.631967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.631967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.529016 (E_RNA) where: Base-Base interactions energy: -391.362 where: short stacking energy: -140.788 Base-Backbone interact. energy: -0.811 local terms energy: -144.356374 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -40.694 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: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -498.459167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.459167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.338494 (E_RNA) where: Base-Base interactions energy: -362.257 where: short stacking energy: -133.061 Base-Backbone interact. energy: -0.731 local terms energy: -140.350658 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 4.879 (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: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -502.749065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.749065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.031994 (E_RNA) where: Base-Base interactions energy: -375.731 where: short stacking energy: -128.564 Base-Backbone interact. energy: -0.298 local terms energy: -127.488603 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -474.438257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.438257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.015181 (E_RNA) where: Base-Base interactions energy: -352.499 where: short stacking energy: -126.983 Base-Backbone interact. energy: 0.091 local terms energy: -123.608069 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 1.577 (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: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -608.873952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.873952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.063210 (E_RNA) where: Base-Base interactions energy: -448.148 where: short stacking energy: -173.630 Base-Backbone interact. energy: -0.001 local terms energy: -160.914289 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -53.528 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: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -600.036189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.036189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.102798 (E_RNA) where: Base-Base interactions energy: -438.661 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.003 local terms energy: -161.438474 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -598.698169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.698169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.052719 (E_RNA) where: Base-Base interactions energy: -437.449 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.001 local terms energy: -161.602824 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -549.345160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.345160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.366343 (E_RNA) where: Base-Base interactions energy: -407.240 where: short stacking energy: -155.250 Base-Backbone interact. energy: 0.117 local terms energy: -143.243010 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -590.068683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.068683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.430501 (E_RNA) where: Base-Base interactions energy: -443.972 where: short stacking energy: -170.020 Base-Backbone interact. energy: -0.292 local terms energy: -146.165638 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -48.948 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: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -540.610954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.610954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.017671 (E_RNA) where: Base-Base interactions energy: -405.974 where: short stacking energy: -150.242 Base-Backbone interact. energy: 0.175 local terms energy: -135.219045 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -538.584301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.584301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.662326 (E_RNA) where: Base-Base interactions energy: -402.820 where: short stacking energy: -151.047 Base-Backbone interact. energy: 0.730 local terms energy: -138.042705 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -528.317560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.317560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.341804 (E_RNA) where: Base-Base interactions energy: -391.742 where: short stacking energy: -149.999 Base-Backbone interact. energy: 2.044 local terms energy: -139.643181 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -492.710327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.710327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.410473 (E_RNA) where: Base-Base interactions energy: -370.246 where: short stacking energy: -126.230 Base-Backbone interact. energy: -0.282 local terms energy: -123.175047 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -5.619 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -458.703590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.703590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.405021 (E_RNA) where: Base-Base interactions energy: -337.696 where: short stacking energy: -119.657 Base-Backbone interact. energy: -0.086 local terms energy: -123.622894 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -614.655662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.655662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.928047 (E_RNA) where: Base-Base interactions energy: -447.794 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.000 local terms energy: -167.133477 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -604.455559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.455559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.507561 (E_RNA) where: Base-Base interactions energy: -440.669 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.002 local terms energy: -164.124588 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -596.171329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.171329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.251201 (E_RNA) where: Base-Base interactions energy: -440.144 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.001 local terms energy: -156.106276 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -49.340 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: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -582.763028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.763028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.990616 (E_RNA) where: Base-Base interactions energy: -430.251 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.009 local terms energy: -152.730480 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -543.479111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.479111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.757002 (E_RNA) where: Base-Base interactions energy: -406.343 where: short stacking energy: -148.420 Base-Backbone interact. energy: 0.225 local terms energy: -137.639028 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -539.051810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.051810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.362522 (E_RNA) where: Base-Base interactions energy: -403.123 where: short stacking energy: -146.022 Base-Backbone interact. energy: 0.050 local terms energy: -136.288740 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -41.852 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: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -535.431625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.431625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.760701 (E_RNA) where: Base-Base interactions energy: -390.558 where: short stacking energy: -145.297 Base-Backbone interact. energy: -0.605 local terms energy: -145.597757 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -530.310213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.310213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.892251 (E_RNA) where: Base-Base interactions energy: -396.008 where: short stacking energy: -149.718 Base-Backbone interact. energy: -0.157 local terms energy: -134.728054 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -498.632984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.632984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.225187 (E_RNA) where: Base-Base interactions energy: -387.131 where: short stacking energy: -136.896 Base-Backbone interact. energy: 0.682 local terms energy: -113.568391 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -483.487731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.487731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.120502 (E_RNA) where: Base-Base interactions energy: -364.737 where: short stacking energy: -133.898 Base-Backbone interact. energy: -0.255 local terms energy: -123.128572 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -606.782613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.782613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.188858 (E_RNA) where: Base-Base interactions energy: -439.025 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.281 local terms energy: -167.883254 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -52.309 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: 370 Temperature: 0.950000 Total energy: -615.347534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.347534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.637115 (E_RNA) where: Base-Base interactions energy: -446.668 where: short stacking energy: -173.617 Base-Backbone interact. energy: -0.239 local terms energy: -168.730179 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -595.927635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.927635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.352927 (E_RNA) where: Base-Base interactions energy: -432.494 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.156 local terms energy: -163.703153 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -597.442668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.442668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.484134 (E_RNA) where: Base-Base interactions energy: -444.393 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.002 local terms energy: -153.089039 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -21.699 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -553.962760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.962760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.234986 (E_RNA) where: Base-Base interactions energy: -400.444 where: short stacking energy: -141.871 Base-Backbone interact. energy: 0.387 local terms energy: -154.177724 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -41.918 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: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -538.671411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.671411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.985796 (E_RNA) where: Base-Base interactions energy: -403.699 where: short stacking energy: -149.459 Base-Backbone interact. energy: 3.721 local terms energy: -139.007465 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -40.688 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: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -534.505920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.505920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.992490 (E_RNA) where: Base-Base interactions energy: -402.688 where: short stacking energy: -148.869 Base-Backbone interact. energy: 0.465 local terms energy: -132.769162 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -503.009915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.009915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.400641 (E_RNA) where: Base-Base interactions energy: -384.451 where: short stacking energy: -142.621 Base-Backbone interact. energy: 2.561 local terms energy: -123.510382 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -495.045850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.045850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.866288 (E_RNA) where: Base-Base interactions energy: -368.801 where: short stacking energy: -135.374 Base-Backbone interact. energy: -0.125 local terms energy: -126.940580 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -463.803058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.803058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.463856 (E_RNA) where: Base-Base interactions energy: -356.111 where: short stacking energy: -135.985 Base-Backbone interact. energy: 1.334 local terms energy: -111.686331 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -616.803315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.803315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.922068 (E_RNA) where: Base-Base interactions energy: -448.542 where: short stacking energy: -175.036 Base-Backbone interact. energy: -0.004 local terms energy: -168.376173 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -603.907382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.907382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.184850 (E_RNA) where: Base-Base interactions energy: -442.245 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.001 local terms energy: -161.939704 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -50.989 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: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -609.436413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.436413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.598054 (E_RNA) where: Base-Base interactions energy: -447.876 where: short stacking energy: -172.254 Base-Backbone interact. energy: -0.001 local terms energy: -162.181662 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -594.314958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.314958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.320824 (E_RNA) where: Base-Base interactions energy: -429.326 where: short stacking energy: -166.844 Base-Backbone interact. energy: -0.001 local terms energy: -164.994405 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -550.561039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.561039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.934374 (E_RNA) where: Base-Base interactions energy: -410.783 where: short stacking energy: -151.546 Base-Backbone interact. energy: 3.086 local terms energy: -143.237847 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -552.804249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.804249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.317400 (E_RNA) where: Base-Base interactions energy: -411.138 where: short stacking energy: -150.277 Base-Backbone interact. energy: -0.564 local terms energy: -141.615501 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -41.734 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: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -529.697696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.697696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.947540 (E_RNA) where: Base-Base interactions energy: -391.203 where: short stacking energy: -148.314 Base-Backbone interact. energy: -0.443 local terms energy: -139.300976 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -507.785065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.785065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.904039 (E_RNA) where: Base-Base interactions energy: -387.952 where: short stacking energy: -142.328 Base-Backbone interact. energy: -0.326 local terms energy: -120.625975 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -512.727527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.727527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.736985 (E_RNA) where: Base-Base interactions energy: -389.699 where: short stacking energy: -139.004 Base-Backbone interact. energy: 0.348 local terms energy: -125.386082 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -480.318264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.318264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.908286 (E_RNA) where: Base-Base interactions energy: -364.003 where: short stacking energy: -135.796 Base-Backbone interact. energy: -0.042 local terms energy: -124.863186 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 8.590 (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: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -605.290588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.290588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.349938 (E_RNA) where: Base-Base interactions energy: -443.878 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.000 local terms energy: -161.471960 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -49.634 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: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -601.236037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.236037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.399945 (E_RNA) where: Base-Base interactions energy: -435.182 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.002 local terms energy: -166.500753 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -593.843227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.843227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.950117 (E_RNA) where: Base-Base interactions energy: -435.531 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.239 local terms energy: -158.180289 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -48.899 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: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -592.047420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.047420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.274245 (E_RNA) where: Base-Base interactions energy: -437.554 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.000 local terms energy: -154.720160 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -51.064 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: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -552.569560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.569560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.083662 (E_RNA) where: Base-Base interactions energy: -410.380 where: short stacking energy: -148.958 Base-Backbone interact. energy: -0.831 local terms energy: -142.872831 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -545.436168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.436168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.977132 (E_RNA) where: Base-Base interactions energy: -404.131 where: short stacking energy: -141.242 Base-Backbone interact. energy: 2.586 local terms energy: -145.974224 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -537.177415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.177415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.114181 (E_RNA) where: Base-Base interactions energy: -393.459 where: short stacking energy: -145.864 Base-Backbone interact. energy: -0.665 local terms energy: -143.990130 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -514.892720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.892720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.582708 (E_RNA) where: Base-Base interactions energy: -381.070 where: short stacking energy: -134.384 Base-Backbone interact. energy: -0.149 local terms energy: -134.363689 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -505.626938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.626938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.758905 (E_RNA) where: Base-Base interactions energy: -373.830 where: short stacking energy: -131.391 Base-Backbone interact. energy: -0.001 local terms energy: -132.927904 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -516.262273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.262273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.038400 (E_RNA) where: Base-Base interactions energy: -403.677 where: short stacking energy: -150.868 Base-Backbone interact. energy: 0.287 local terms energy: -113.648413 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -31.926 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: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -608.562288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.562288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.838313 (E_RNA) where: Base-Base interactions energy: -442.163 where: short stacking energy: -170.063 Base-Backbone interact. energy: -0.001 local terms energy: -166.674771 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -49.556 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: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -603.191273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.191273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.321619 (E_RNA) where: Base-Base interactions energy: -439.450 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.000 local terms energy: -163.870763 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -600.948781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.948781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.216543 (E_RNA) where: Base-Base interactions energy: -439.727 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.122 local terms energy: -161.367166 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -599.515213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.515213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.966179 (E_RNA) where: Base-Base interactions energy: -431.578 where: short stacking energy: -170.209 Base-Backbone interact. energy: -0.001 local terms energy: -168.387621 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -49.218 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: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -553.309333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.309333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.124264 (E_RNA) where: Base-Base interactions energy: -411.970 where: short stacking energy: -148.330 Base-Backbone interact. energy: -1.479 local terms energy: -140.675182 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -553.852653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.852653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.360295 (E_RNA) where: Base-Base interactions energy: -411.519 where: short stacking energy: -145.498 Base-Backbone interact. energy: 0.931 local terms energy: -143.931542 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -536.978425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.978425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.510832 (E_RNA) where: Base-Base interactions energy: -400.042 where: short stacking energy: -149.756 Base-Backbone interact. energy: 0.492 local terms energy: -137.960966 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -519.631525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.631525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.137489 (E_RNA) where: Base-Base interactions energy: -383.039 where: short stacking energy: -134.759 Base-Backbone interact. energy: -0.793 local terms energy: -136.306027 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -495.369387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.369387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.060723 (E_RNA) where: Base-Base interactions energy: -369.431 where: short stacking energy: -137.606 Base-Backbone interact. energy: 1.979 local terms energy: -130.608750 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -496.027279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.027279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.937691 (E_RNA) where: Base-Base interactions energy: -388.248 where: short stacking energy: -142.784 Base-Backbone interact. energy: 0.952 local terms energy: -109.641141 where: bonds (distance) C4'-P energy: -2.523 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -608.151636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.151636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.199528 (E_RNA) where: Base-Base interactions energy: -441.668 where: short stacking energy: -171.279 Base-Backbone interact. energy: -0.000 local terms energy: -166.531616 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -48.194 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: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -601.236152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.236152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.868948 (E_RNA) where: Base-Base interactions energy: -439.362 where: short stacking energy: -168.313 Base-Backbone interact. energy: -0.001 local terms energy: -162.505794 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -592.541919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.541919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.726602 (E_RNA) where: Base-Base interactions energy: -442.269 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.003 local terms energy: -150.705301 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -597.771578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.771578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.938691 (E_RNA) where: Base-Base interactions energy: -443.794 where: short stacking energy: -170.152 Base-Backbone interact. energy: -0.004 local terms energy: -154.141059 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -51.352 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: 374 Temperature: 1.100000 Total energy: -552.325654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.325654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.190482 (E_RNA) where: Base-Base interactions energy: -408.297 where: short stacking energy: -141.171 Base-Backbone interact. energy: -0.670 local terms energy: -144.223945 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -40.694 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: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -541.540377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.540377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.364017 (E_RNA) where: Base-Base interactions energy: -396.530 where: short stacking energy: -147.175 Base-Backbone interact. energy: -1.036 local terms energy: -144.798736 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -527.720620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.720620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.870379 (E_RNA) where: Base-Base interactions energy: -390.123 where: short stacking energy: -145.444 Base-Backbone interact. energy: -0.015 local terms energy: -142.361036 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.629 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -505.192679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.192679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.393355 (E_RNA) where: Base-Base interactions energy: -374.461 where: short stacking energy: -136.457 Base-Backbone interact. energy: -0.294 local terms energy: -137.638881 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 7.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -506.594691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.594691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.694960 (E_RNA) where: Base-Base interactions energy: -383.771 where: short stacking energy: -141.864 Base-Backbone interact. energy: 3.128 local terms energy: -129.051776 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -502.269183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.269183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.705355 (E_RNA) where: Base-Base interactions energy: -370.152 where: short stacking energy: -127.275 Base-Backbone interact. energy: -2.430 local terms energy: -130.123816 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -607.378202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.378202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.727005 (E_RNA) where: Base-Base interactions energy: -438.640 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.001 local terms energy: -169.085913 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -613.872217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.872217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.972729 (E_RNA) where: Base-Base interactions energy: -443.923 where: short stacking energy: -170.011 Base-Backbone interact. energy: -0.000 local terms energy: -170.049366 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -51.880 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: 375 Temperature: 1.000000 Total energy: -598.998323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.998323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.300150 (E_RNA) where: Base-Base interactions energy: -432.957 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.001 local terms energy: -166.342332 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.762 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: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -586.790309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.790309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.918165 (E_RNA) where: Base-Base interactions energy: -431.811 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.002 local terms energy: -155.105172 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -49.613 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: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -544.400300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.400300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.066757 (E_RNA) where: Base-Base interactions energy: -403.383 where: short stacking energy: -137.613 Base-Backbone interact. energy: -1.269 local terms energy: -140.414627 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -537.794869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.794869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.846924 (E_RNA) where: Base-Base interactions energy: -400.565 where: short stacking energy: -147.959 Base-Backbone interact. energy: 0.330 local terms energy: -139.574621 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -527.114367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.114367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.444554 (E_RNA) where: Base-Base interactions energy: -396.057 where: short stacking energy: -145.918 Base-Backbone interact. energy: -0.081 local terms energy: -132.306270 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -515.872501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.872501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.442374 (E_RNA) where: Base-Base interactions energy: -387.953 where: short stacking energy: -139.156 Base-Backbone interact. energy: -0.348 local terms energy: -128.141219 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -526.437452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.437452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.562996 (E_RNA) where: Base-Base interactions energy: -393.961 where: short stacking energy: -145.606 Base-Backbone interact. energy: 2.201 local terms energy: -136.802905 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -488.393068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.393068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.454572 (E_RNA) where: Base-Base interactions energy: -359.154 where: short stacking energy: -127.239 Base-Backbone interact. energy: 0.922 local terms energy: -133.222803 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -607.427057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.427057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.586779 (E_RNA) where: Base-Base interactions energy: -431.383 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.618 local terms energy: -175.586671 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -602.285125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.285125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.670801 (E_RNA) where: Base-Base interactions energy: -445.269 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.004 local terms energy: -157.397485 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -592.077701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.077701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.274191 (E_RNA) where: Base-Base interactions energy: -431.639 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.122 local terms energy: -160.513440 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -580.027206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.027206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.549547 (E_RNA) where: Base-Base interactions energy: -428.362 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.001 local terms energy: -152.185748 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -47.880 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: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -550.545412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.545412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.942784 (E_RNA) where: Base-Base interactions energy: -414.961 where: short stacking energy: -149.498 Base-Backbone interact. energy: 0.866 local terms energy: -136.848595 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -529.118234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.118234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.872113 (E_RNA) where: Base-Base interactions energy: -390.458 where: short stacking energy: -137.338 Base-Backbone interact. energy: -0.094 local terms energy: -142.750354 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -526.184004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.184004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.478312 (E_RNA) where: Base-Base interactions energy: -409.494 where: short stacking energy: -145.451 Base-Backbone interact. energy: 3.421 local terms energy: -120.404724 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -38.445 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: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -501.529067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.529067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.011243 (E_RNA) where: Base-Base interactions energy: -359.777 where: short stacking energy: -132.881 Base-Backbone interact. energy: 0.064 local terms energy: -146.335099 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -497.672424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.672424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.451863 (E_RNA) where: Base-Base interactions energy: -376.527 where: short stacking energy: -137.427 Base-Backbone interact. energy: -0.507 local terms energy: -121.418317 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -38.451 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: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -507.830721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.830721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.718728 (E_RNA) where: Base-Base interactions energy: -370.719 where: short stacking energy: -137.434 Base-Backbone interact. energy: -1.168 local terms energy: -136.831961 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -607.479388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.479388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.840618 (E_RNA) where: Base-Base interactions energy: -443.878 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.166 local terms energy: -163.795895 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -606.758165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.758165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.966611 (E_RNA) where: Base-Base interactions energy: -440.453 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.000 local terms energy: -166.512926 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -598.062845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.062845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.759898 (E_RNA) where: Base-Base interactions energy: -436.872 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.001 local terms energy: -161.887239 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -584.722352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.722352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.016501 (E_RNA) where: Base-Base interactions energy: -440.280 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.042 local terms energy: -144.694437 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -49.143 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: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -546.102151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.102151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.625403 (E_RNA) where: Base-Base interactions energy: -406.622 where: short stacking energy: -146.222 Base-Backbone interact. energy: 3.135 local terms energy: -144.757741 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -531.318800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.318800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.746344 (E_RNA) where: Base-Base interactions energy: -399.199 where: short stacking energy: -146.760 Base-Backbone interact. energy: 3.695 local terms energy: -137.105134 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -529.098575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.098575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.960838 (E_RNA) where: Base-Base interactions energy: -404.427 where: short stacking energy: -141.484 Base-Backbone interact. energy: -0.328 local terms energy: -127.206196 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -511.739270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.739270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.986147 (E_RNA) where: Base-Base interactions energy: -375.209 where: short stacking energy: -139.985 Base-Backbone interact. energy: -0.295 local terms energy: -137.481871 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -505.994383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.994383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.653868 (E_RNA) where: Base-Base interactions energy: -380.221 where: short stacking energy: -140.749 Base-Backbone interact. energy: -0.850 local terms energy: -125.583063 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -505.371145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.371145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.673063 (E_RNA) where: Base-Base interactions energy: -377.141 where: short stacking energy: -132.641 Base-Backbone interact. energy: -0.195 local terms energy: -129.336674 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -611.514417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.514417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.627983 (E_RNA) where: Base-Base interactions energy: -440.810 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.003 local terms energy: -170.946073 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -604.928897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.928897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.137835 (E_RNA) where: Base-Base interactions energy: -442.329 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.000 local terms energy: -162.808303 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -592.175681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.175681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.505997 (E_RNA) where: Base-Base interactions energy: -431.708 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.001 local terms energy: -160.797803 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -589.135200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.135200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.524023 (E_RNA) where: Base-Base interactions energy: -430.650 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.004 local terms energy: -158.870080 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -51.050 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: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -528.260033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.260033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.865037 (E_RNA) where: Base-Base interactions energy: -389.054 where: short stacking energy: -147.733 Base-Backbone interact. energy: -0.271 local terms energy: -139.539743 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -545.159951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.159951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.919137 (E_RNA) where: Base-Base interactions energy: -399.087 where: short stacking energy: -152.989 Base-Backbone interact. energy: -0.046 local terms energy: -148.019324 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -518.634760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.634760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.012419 (E_RNA) where: Base-Base interactions energy: -395.529 where: short stacking energy: -148.895 Base-Backbone interact. energy: 0.601 local terms energy: -125.084481 where: bonds (distance) C4'-P energy: -8.340 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -522.070552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.070552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.979391 (E_RNA) where: Base-Base interactions energy: -383.952 where: short stacking energy: -142.334 Base-Backbone interact. energy: 1.284 local terms energy: -141.311078 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -516.765635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.765635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.628932 (E_RNA) where: Base-Base interactions energy: -389.187 where: short stacking energy: -140.157 Base-Backbone interact. energy: 0.975 local terms energy: -129.416515 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -38.271 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: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -513.713282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.713282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.580955 (E_RNA) where: Base-Base interactions energy: -395.198 where: short stacking energy: -144.911 Base-Backbone interact. energy: 4.945 local terms energy: -124.327751 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -603.488362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.488362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.672658 (E_RNA) where: Base-Base interactions energy: -441.125 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.001 local terms energy: -163.621806 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -602.411734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.411734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.561532 (E_RNA) where: Base-Base interactions energy: -440.326 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.243 local terms energy: -161.993367 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -51.785 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: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -591.172780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.172780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.272997 (E_RNA) where: Base-Base interactions energy: -437.984 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.001 local terms energy: -153.288349 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -50.636 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: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -585.261753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.261753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.472873 (E_RNA) where: Base-Base interactions energy: -432.905 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.001 local terms energy: -152.566786 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -48.043 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: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -537.417749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.417749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.249468 (E_RNA) where: Base-Base interactions energy: -399.359 where: short stacking energy: -149.133 Base-Backbone interact. energy: 2.476 local terms energy: -141.366621 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -38.218 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: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -534.919141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.919141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.743995 (E_RNA) where: Base-Base interactions energy: -389.865 where: short stacking energy: -141.900 Base-Backbone interact. energy: 3.334 local terms energy: -149.212696 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -531.720797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.720797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.308079 (E_RNA) where: Base-Base interactions energy: -393.547 where: short stacking energy: -147.547 Base-Backbone interact. energy: -0.638 local terms energy: -139.898088 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -520.941948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.941948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.438801 (E_RNA) where: Base-Base interactions energy: -386.165 where: short stacking energy: -142.863 Base-Backbone interact. energy: 1.806 local terms energy: -138.080218 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -508.635804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.635804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.397647 (E_RNA) where: Base-Base interactions energy: -373.471 where: short stacking energy: -137.182 Base-Backbone interact. energy: -0.915 local terms energy: -135.011821 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -500.187320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.187320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.765330 (E_RNA) where: Base-Base interactions energy: -375.434 where: short stacking energy: -140.347 Base-Backbone interact. energy: -1.346 local terms energy: -123.985294 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -610.098637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.098637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.144116 (E_RNA) where: Base-Base interactions energy: -448.143 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.000 local terms energy: -162.000885 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -598.331938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.331938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.632691 (E_RNA) where: Base-Base interactions energy: -435.037 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.001 local terms energy: -163.593810 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -583.691804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.691804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.169236 (E_RNA) where: Base-Base interactions energy: -428.716 where: short stacking energy: -156.686 Base-Backbone interact. energy: -0.012 local terms energy: -155.441593 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -45.816 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: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -577.623948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.623948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.838220 (E_RNA) where: Base-Base interactions energy: -427.571 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.028 local terms energy: -150.239512 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -47.193 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: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -546.022287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.022287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.497609 (E_RNA) where: Base-Base interactions energy: -404.916 where: short stacking energy: -145.021 Base-Backbone interact. energy: 0.872 local terms energy: -142.453035 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -520.048733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.048733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.907045 (E_RNA) where: Base-Base interactions energy: -381.858 where: short stacking energy: -139.006 Base-Backbone interact. energy: 1.088 local terms energy: -141.136753 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -527.667012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.667012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.743672 (E_RNA) where: Base-Base interactions energy: -397.052 where: short stacking energy: -144.497 Base-Backbone interact. energy: 0.164 local terms energy: -131.854871 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -516.482830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.482830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.480611 (E_RNA) where: Base-Base interactions energy: -385.245 where: short stacking energy: -139.093 Base-Backbone interact. energy: 3.188 local terms energy: -135.423704 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -524.797565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.797565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.867190 (E_RNA) where: Base-Base interactions energy: -397.263 where: short stacking energy: -145.111 Base-Backbone interact. energy: 1.124 local terms energy: -129.728100 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -40.746 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: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -482.363513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.363513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.155071 (E_RNA) where: Base-Base interactions energy: -376.189 where: short stacking energy: -130.959 Base-Backbone interact. energy: 0.947 local terms energy: -111.913262 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -612.468106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.468106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.539484 (E_RNA) where: Base-Base interactions energy: -449.641 where: short stacking energy: -173.119 Base-Backbone interact. energy: -0.001 local terms energy: -162.898172 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -601.982236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.982236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.095745 (E_RNA) where: Base-Base interactions energy: -442.740 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.000 local terms energy: -159.355110 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -591.138283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.138283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.445015 (E_RNA) where: Base-Base interactions energy: -436.225 where: short stacking energy: -162.458 Base-Backbone interact. energy: -0.003 local terms energy: -155.217522 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -536.009283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.009283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.361708 (E_RNA) where: Base-Base interactions energy: -396.638 where: short stacking energy: -145.700 Base-Backbone interact. energy: 0.816 local terms energy: -140.539549 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -582.595776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.595776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.746004 (E_RNA) where: Base-Base interactions energy: -429.116 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.008 local terms energy: -153.622503 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -48.623 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: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -516.839040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.839040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.732480 (E_RNA) where: Base-Base interactions energy: -375.148 where: short stacking energy: -141.117 Base-Backbone interact. energy: -0.090 local terms energy: -144.494742 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -517.432655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.432655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.259054 (E_RNA) where: Base-Base interactions energy: -384.998 where: short stacking energy: -137.995 Base-Backbone interact. energy: -2.201 local terms energy: -131.060811 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -527.227685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.227685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.589630 (E_RNA) where: Base-Base interactions energy: -393.565 where: short stacking energy: -140.081 Base-Backbone interact. energy: -0.113 local terms energy: -133.911814 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -509.385666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.385666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.407741 (E_RNA) where: Base-Base interactions energy: -380.279 where: short stacking energy: -140.030 Base-Backbone interact. energy: 3.959 local terms energy: -134.088203 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -481.950829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.950829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.540557 (E_RNA) where: Base-Base interactions energy: -359.294 where: short stacking energy: -130.499 Base-Backbone interact. energy: 2.502 local terms energy: -129.748128 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 4.590 (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: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -609.523257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.523257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.662477 (E_RNA) where: Base-Base interactions energy: -449.123 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.001 local terms energy: -160.538429 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -50.047 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: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -608.930409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.930409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.311704 (E_RNA) where: Base-Base interactions energy: -443.153 where: short stacking energy: -174.235 Base-Backbone interact. energy: -0.001 local terms energy: -166.157219 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -589.560623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.560623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.670378 (E_RNA) where: Base-Base interactions energy: -436.737 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.123 local terms energy: -152.810289 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -540.339789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.339789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.514869 (E_RNA) where: Base-Base interactions energy: -399.111 where: short stacking energy: -145.745 Base-Backbone interact. energy: -0.331 local terms energy: -142.073528 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -37.419 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: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -584.107656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.107656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.434726 (E_RNA) where: Base-Base interactions energy: -424.612 where: short stacking energy: -159.283 Base-Backbone interact. energy: -0.000 local terms energy: -159.822367 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -516.934083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.934083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.111595 (E_RNA) where: Base-Base interactions energy: -374.299 where: short stacking energy: -138.272 Base-Backbone interact. energy: -0.081 local terms energy: -144.731821 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -41.785 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: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -543.313246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.313246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.756281 (E_RNA) where: Base-Base interactions energy: -414.928 where: short stacking energy: -154.864 Base-Backbone interact. energy: 4.269 local terms energy: -133.097308 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -40.675 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: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -521.807260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.807260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.332406 (E_RNA) where: Base-Base interactions energy: -385.753 where: short stacking energy: -135.695 Base-Backbone interact. energy: 0.099 local terms energy: -136.677942 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -485.167746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.167746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.306583 (E_RNA) where: Base-Base interactions energy: -377.944 where: short stacking energy: -142.219 Base-Backbone interact. energy: 0.149 local terms energy: -110.511243 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -11.254 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -516.638628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.638628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.172218 (E_RNA) where: Base-Base interactions energy: -399.827 where: short stacking energy: -137.941 Base-Backbone interact. energy: 2.475 local terms energy: -119.820662 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -609.588097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.588097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.678387 (E_RNA) where: Base-Base interactions energy: -447.399 where: short stacking energy: -168.164 Base-Backbone interact. energy: -0.000 local terms energy: -162.279084 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -594.907640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.907640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.350383 (E_RNA) where: Base-Base interactions energy: -437.443 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.002 local terms energy: -160.769031 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.864 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -602.886038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.886038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.947314 (E_RNA) where: Base-Base interactions energy: -441.001 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.001 local terms energy: -161.945470 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -583.426301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.426301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.650121 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.025 local terms energy: -153.991192 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -533.111932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.111932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.977704 (E_RNA) where: Base-Base interactions energy: -401.801 where: short stacking energy: -151.258 Base-Backbone interact. energy: -0.105 local terms energy: -132.071576 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -41.168 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: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -549.611987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.611987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.291297 (E_RNA) where: Base-Base interactions energy: -411.131 where: short stacking energy: -154.451 Base-Backbone interact. energy: 0.960 local terms energy: -141.119628 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -512.881120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.881120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.498113 (E_RNA) where: Base-Base interactions energy: -385.598 where: short stacking energy: -136.286 Base-Backbone interact. energy: 3.160 local terms energy: -131.059713 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -39.831 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: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -537.649567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.649567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.061708 (E_RNA) where: Base-Base interactions energy: -410.281 where: short stacking energy: -142.750 Base-Backbone interact. energy: -0.642 local terms energy: -127.139251 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -37.222 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: 383 Temperature: 1.300000 Total energy: -506.058876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.058876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.146561 (E_RNA) where: Base-Base interactions energy: -370.173 where: short stacking energy: -137.885 Base-Backbone interact. energy: -0.955 local terms energy: -137.019016 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -502.895323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.895323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.193903 (E_RNA) where: Base-Base interactions energy: -378.080 where: short stacking energy: -136.732 Base-Backbone interact. energy: 0.218 local terms energy: -126.331612 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -606.818198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.818198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.871815 (E_RNA) where: Base-Base interactions energy: -446.898 where: short stacking energy: -169.130 Base-Backbone interact. energy: -0.001 local terms energy: -159.973100 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -50.160 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: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -593.679376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.679376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.895807 (E_RNA) where: Base-Base interactions energy: -440.484 where: short stacking energy: -167.757 Base-Backbone interact. energy: -0.001 local terms energy: -154.504699 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -593.307464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.307464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.581247 (E_RNA) where: Base-Base interactions energy: -433.840 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.003 local terms energy: -159.738387 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -47.171 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: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -588.681688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.681688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.951147 (E_RNA) where: Base-Base interactions energy: -437.029 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.000 local terms energy: -151.922385 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -540.392551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.392551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.214923 (E_RNA) where: Base-Base interactions energy: -401.679 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.290 local terms energy: -139.245514 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -38.640 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: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -546.373305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.373305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.393313 (E_RNA) where: Base-Base interactions energy: -403.825 where: short stacking energy: -150.744 Base-Backbone interact. energy: -1.815 local terms energy: -141.752893 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -534.686891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.686891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.046088 (E_RNA) where: Base-Base interactions energy: -405.337 where: short stacking energy: -141.765 Base-Backbone interact. energy: -1.021 local terms energy: -128.688306 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -38.001 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: 384 Temperature: 1.250000 Total energy: -510.399568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.399568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.641258 (E_RNA) where: Base-Base interactions energy: -371.118 where: short stacking energy: -132.739 Base-Backbone interact. energy: -0.121 local terms energy: -140.402087 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -508.718490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.718490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.884468 (E_RNA) where: Base-Base interactions energy: -377.810 where: short stacking energy: -134.900 Base-Backbone interact. energy: -0.448 local terms energy: -131.626585 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -41.341 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: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -495.480244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.480244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.277198 (E_RNA) where: Base-Base interactions energy: -376.261 where: short stacking energy: -138.922 Base-Backbone interact. energy: 1.253 local terms energy: -121.269386 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -609.094689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.094689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.118776 (E_RNA) where: Base-Base interactions energy: -447.298 where: short stacking energy: -175.297 Base-Backbone interact. energy: -0.002 local terms energy: -161.818483 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -49.400 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: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -595.200280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.200280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.307771 (E_RNA) where: Base-Base interactions energy: -444.418 where: short stacking energy: -166.988 Base-Backbone interact. energy: -0.157 local terms energy: -150.732891 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -48.746 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: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -594.275628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.275628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.418927 (E_RNA) where: Base-Base interactions energy: -435.654 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.001 local terms energy: -160.059148 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -590.750525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.750525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.852052 (E_RNA) where: Base-Base interactions energy: -443.452 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.002 local terms energy: -147.397863 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -540.682366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.682366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.610186 (E_RNA) where: Base-Base interactions energy: -405.169 where: short stacking energy: -146.516 Base-Backbone interact. energy: -0.633 local terms energy: -137.808751 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 2.928 (S_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: -533.639927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.639927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.804431 (E_RNA) where: Base-Base interactions energy: -400.192 where: short stacking energy: -143.509 Base-Backbone interact. energy: -1.341 local terms energy: -133.360457 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -538.706621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.706621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.357209 (E_RNA) where: Base-Base interactions energy: -399.929 where: short stacking energy: -146.739 Base-Backbone interact. energy: -0.611 local terms energy: -138.817187 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -534.833257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.833257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.030746 (E_RNA) where: Base-Base interactions energy: -400.997 where: short stacking energy: -149.821 Base-Backbone interact. energy: 0.880 local terms energy: -135.914315 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -500.574982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.574982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.170658 (E_RNA) where: Base-Base interactions energy: -371.522 where: short stacking energy: -128.529 Base-Backbone interact. energy: -0.313 local terms energy: -129.336017 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -36.214 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: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -503.120274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.120274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.246740 (E_RNA) where: Base-Base interactions energy: -372.641 where: short stacking energy: -136.919 Base-Backbone interact. energy: 1.904 local terms energy: -134.509865 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -39.346 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: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -610.902640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.902640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.184468 (E_RNA) where: Base-Base interactions energy: -438.201 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.006 local terms energy: -172.976906 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -50.636 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: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -600.687869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.687869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.711844 (E_RNA) where: Base-Base interactions energy: -435.992 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.004 local terms energy: -164.715496 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -584.736191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.736191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.131809 (E_RNA) where: Base-Base interactions energy: -442.222 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.001 local terms energy: -144.097711 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -590.421262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.421262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.721926 (E_RNA) where: Base-Base interactions energy: -430.087 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.000 local terms energy: -160.634717 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -546.003911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.003911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.445366 (E_RNA) where: Base-Base interactions energy: -397.231 where: short stacking energy: -146.386 Base-Backbone interact. energy: -0.694 local terms energy: -149.520583 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -535.353144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.353144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.191182 (E_RNA) where: Base-Base interactions energy: -407.094 where: short stacking energy: -154.921 Base-Backbone interact. energy: 0.935 local terms energy: -130.261344 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -536.816999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.816999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.662786 (E_RNA) where: Base-Base interactions energy: -403.205 where: short stacking energy: -147.864 Base-Backbone interact. energy: -0.917 local terms energy: -133.540906 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -522.852229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.852229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.721515 (E_RNA) where: Base-Base interactions energy: -388.322 where: short stacking energy: -147.991 Base-Backbone interact. energy: 0.326 local terms energy: -135.725745 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -504.672511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.672511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.593866 (E_RNA) where: Base-Base interactions energy: -375.924 where: short stacking energy: -137.129 Base-Backbone interact. energy: -1.280 local terms energy: -128.390059 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -495.243208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.243208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.091377 (E_RNA) where: Base-Base interactions energy: -357.968 where: short stacking energy: -131.835 Base-Backbone interact. energy: 1.978 local terms energy: -144.101377 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -610.746652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.746652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.922359 (E_RNA) where: Base-Base interactions energy: -444.363 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.001 local terms energy: -166.557962 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -587.615691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.615691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.788994 (E_RNA) where: Base-Base interactions energy: -434.821 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.123 local terms energy: -158.602524 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.757 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -596.505176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.505176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.069262 (E_RNA) where: Base-Base interactions energy: -433.848 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.008 local terms energy: -163.213781 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -49.869 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: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -593.371106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.371106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.635825 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.123 local terms energy: -161.067784 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -546.327745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.327745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.469649 (E_RNA) where: Base-Base interactions energy: -402.191 where: short stacking energy: -151.160 Base-Backbone interact. energy: 0.947 local terms energy: -145.225394 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -37.396 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: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -554.680021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.680021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.180192 (E_RNA) where: Base-Base interactions energy: -417.125 where: short stacking energy: -147.517 Base-Backbone interact. energy: 0.770 local terms energy: -138.825067 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -37.759 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: 387 Temperature: 1.200000 Total energy: -517.454742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.454742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.861342 (E_RNA) where: Base-Base interactions energy: -388.959 where: short stacking energy: -141.382 Base-Backbone interact. energy: 0.196 local terms energy: -129.418592 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -514.504793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.504793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.105376 (E_RNA) where: Base-Base interactions energy: -389.899 where: short stacking energy: -136.681 Base-Backbone interact. energy: -0.443 local terms energy: -125.763265 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -531.319411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.319411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.850258 (E_RNA) where: Base-Base interactions energy: -384.567 where: short stacking energy: -139.148 Base-Backbone interact. energy: -0.752 local terms energy: -146.531488 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -38.454 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: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -480.055949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.055949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.658085 (E_RNA) where: Base-Base interactions energy: -359.159 where: short stacking energy: -133.479 Base-Backbone interact. energy: -0.124 local terms energy: -125.434737 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -610.163421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.163421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.383037 (E_RNA) where: Base-Base interactions energy: -448.023 where: short stacking energy: -170.386 Base-Backbone interact. energy: -0.001 local terms energy: -162.359496 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -46.953 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: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -586.183096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.183096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.694533 (E_RNA) where: Base-Base interactions energy: -424.618 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.001 local terms energy: -162.854472 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -595.561036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.561036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.771630 (E_RNA) where: Base-Base interactions energy: -433.859 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.280 local terms energy: -161.632249 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.785 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: 388 Temperature: 1.050000 Total energy: -591.334166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.334166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.511936 (E_RNA) where: Base-Base interactions energy: -438.361 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.000 local terms energy: -153.150604 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -549.061828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.061828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.596832 (E_RNA) where: Base-Base interactions energy: -407.020 where: short stacking energy: -145.311 Base-Backbone interact. energy: 1.630 local terms energy: -145.206485 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -523.403043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.403043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.373309 (E_RNA) where: Base-Base interactions energy: -389.798 where: short stacking energy: -143.446 Base-Backbone interact. energy: 1.080 local terms energy: -135.655205 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -39.988 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: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -524.325690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.325690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.306029 (E_RNA) where: Base-Base interactions energy: -403.157 where: short stacking energy: -147.778 Base-Backbone interact. energy: -0.425 local terms energy: -121.941021 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -521.717661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.717661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.808893 (E_RNA) where: Base-Base interactions energy: -377.937 where: short stacking energy: -136.711 Base-Backbone interact. energy: -1.882 local terms energy: -142.990415 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -488.684065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.684065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.585022 (E_RNA) where: Base-Base interactions energy: -368.862 where: short stacking energy: -137.281 Base-Backbone interact. energy: 7.754 local terms energy: -128.476848 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -510.153298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.153298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.693194 (E_RNA) where: Base-Base interactions energy: -378.326 where: short stacking energy: -141.965 Base-Backbone interact. energy: 0.052 local terms energy: -133.418640 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -606.558204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.558204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.021382 (E_RNA) where: Base-Base interactions energy: -439.865 where: short stacking energy: -168.179 Base-Backbone interact. energy: -0.001 local terms energy: -167.155902 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -50.188 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: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -602.609567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.609567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.747393 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.037 local terms energy: -165.654247 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -597.504757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.504757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.765853 (E_RNA) where: Base-Base interactions energy: -433.402 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.000 local terms energy: -164.363810 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -594.279015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.279015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.421815 (E_RNA) where: Base-Base interactions energy: -445.339 where: short stacking energy: -167.318 Base-Backbone interact. energy: -0.000 local terms energy: -149.081993 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -50.693 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: 389 Temperature: 1.100000 Total energy: -572.718711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.718711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.905055 (E_RNA) where: Base-Base interactions energy: -416.804 where: short stacking energy: -148.281 Base-Backbone interact. energy: 0.131 local terms energy: -157.232172 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -530.523225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.523225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.107627 (E_RNA) where: Base-Base interactions energy: -393.397 where: short stacking energy: -143.153 Base-Backbone interact. energy: -0.697 local terms energy: -137.737264 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -516.651995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.651995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.507785 (E_RNA) where: Base-Base interactions energy: -388.580 where: short stacking energy: -135.007 Base-Backbone interact. energy: 6.002 local terms energy: -135.929942 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -39.771 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: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -514.374216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.374216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.595928 (E_RNA) where: Base-Base interactions energy: -384.005 where: short stacking energy: -144.130 Base-Backbone interact. energy: 3.721 local terms energy: -135.311895 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -39.159 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: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -509.534627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.534627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.570657 (E_RNA) where: Base-Base interactions energy: -370.952 where: short stacking energy: -142.749 Base-Backbone interact. energy: -0.832 local terms energy: -140.785822 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -491.425624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.425624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.070042 (E_RNA) where: Base-Base interactions energy: -380.851 where: short stacking energy: -137.701 Base-Backbone interact. energy: 6.432 local terms energy: -118.651555 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -34.974 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: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -611.359259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.359259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.645220 (E_RNA) where: Base-Base interactions energy: -446.454 where: short stacking energy: -172.276 Base-Backbone interact. energy: 0.068 local terms energy: -165.258659 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -49.679 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: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -599.916000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.916000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.959168 (E_RNA) where: Base-Base interactions energy: -440.973 where: short stacking energy: -170.707 Base-Backbone interact. energy: -0.002 local terms energy: -158.983768 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -49.344 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: 390 Temperature: 1.000000 Total energy: -606.473344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.473344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.775923 (E_RNA) where: Base-Base interactions energy: -442.685 where: short stacking energy: -171.473 Base-Backbone interact. energy: -0.001 local terms energy: -164.090424 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -52.697 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: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -591.755768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.755768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.984430 (E_RNA) where: Base-Base interactions energy: -429.437 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.411 local terms energy: -162.136296 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -52.479 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -535.674486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.674486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.230709 (E_RNA) where: Base-Base interactions energy: -405.625 where: short stacking energy: -146.699 Base-Backbone interact. energy: -0.016 local terms energy: -130.590109 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -544.577902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.577902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.655281 (E_RNA) where: Base-Base interactions energy: -400.413 where: short stacking energy: -140.673 Base-Backbone interact. energy: -2.340 local terms energy: -142.901768 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -39.769 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: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -512.089185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.089185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.784817 (E_RNA) where: Base-Base interactions energy: -385.344 where: short stacking energy: -139.111 Base-Backbone interact. energy: 1.429 local terms energy: -129.869711 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 1.696 (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: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -492.232417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.232417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.443046 (E_RNA) where: Base-Base interactions energy: -376.244 where: short stacking energy: -135.042 Base-Backbone interact. energy: 0.109 local terms energy: -117.308682 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -506.536903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.536903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.515424 (E_RNA) where: Base-Base interactions energy: -378.319 where: short stacking energy: -134.586 Base-Backbone interact. energy: -1.477 local terms energy: -129.719826 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -493.806925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.806925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.246351 (E_RNA) where: Base-Base interactions energy: -372.169 where: short stacking energy: -136.049 Base-Backbone interact. energy: -1.339 local terms energy: -123.738235 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 3.439 (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: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -601.265348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.265348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.633762 (E_RNA) where: Base-Base interactions energy: -434.578 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.280 local terms energy: -166.775823 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -602.708074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.708074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.879610 (E_RNA) where: Base-Base interactions energy: -444.148 where: short stacking energy: -172.745 Base-Backbone interact. energy: -0.001 local terms energy: -158.730342 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -592.461393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.461393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.727816 (E_RNA) where: Base-Base interactions energy: -444.708 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.084 local terms energy: -147.936189 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -47.344 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: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -557.045102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.045102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.377949 (E_RNA) where: Base-Base interactions energy: -407.818 where: short stacking energy: -147.257 Base-Backbone interact. energy: -0.762 local terms energy: -148.797779 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -583.943337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.943337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.289387 (E_RNA) where: Base-Base interactions energy: -430.073 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.012 local terms energy: -154.204606 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -545.948023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.948023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.942497 (E_RNA) where: Base-Base interactions energy: -395.061 where: short stacking energy: -146.700 Base-Backbone interact. energy: 0.126 local terms energy: -152.007313 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -509.238123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.238123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.574581 (E_RNA) where: Base-Base interactions energy: -374.590 where: short stacking energy: -143.139 Base-Backbone interact. energy: 0.938 local terms energy: -138.275629 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -514.441242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.441242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.434702 (E_RNA) where: Base-Base interactions energy: -379.928 where: short stacking energy: -137.546 Base-Backbone interact. energy: -0.271 local terms energy: -135.235188 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -38.566 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: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -517.083779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.083779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.560002 (E_RNA) where: Base-Base interactions energy: -399.228 where: short stacking energy: -146.506 Base-Backbone interact. energy: 3.474 local terms energy: -121.806384 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -7.396 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -38.772 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: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -514.600971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.600971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.465980 (E_RNA) where: Base-Base interactions energy: -397.104 where: short stacking energy: -148.998 Base-Backbone interact. energy: 1.409 local terms energy: -119.771015 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -610.116497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.116497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.297081 (E_RNA) where: Base-Base interactions energy: -447.376 where: short stacking energy: -170.369 Base-Backbone interact. energy: -0.042 local terms energy: -162.879551 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -605.304608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.304608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.550550 (E_RNA) where: Base-Base interactions energy: -432.641 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.001 local terms energy: -172.908846 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -49.946 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: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -588.395989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.395989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.142703 (E_RNA) where: Base-Base interactions energy: -430.330 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.077 local terms energy: -158.735642 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -48.592 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: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -547.446635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.446635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.843271 (E_RNA) where: Base-Base interactions energy: -402.710 where: short stacking energy: -144.186 Base-Backbone interact. energy: -1.461 local terms energy: -143.672537 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -39.940 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: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -554.162686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.162686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.280247 (E_RNA) where: Base-Base interactions energy: -406.926 where: short stacking energy: -151.473 Base-Backbone interact. energy: -2.231 local terms energy: -146.122632 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -39.587 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: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -576.549461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.549461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.901711 (E_RNA) where: Base-Base interactions energy: -423.510 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.015 local terms energy: -153.376995 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -514.158170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.158170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.001254 (E_RNA) where: Base-Base interactions energy: -375.612 where: short stacking energy: -143.742 Base-Backbone interact. energy: 1.808 local terms energy: -142.196969 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -512.893647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.893647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.055308 (E_RNA) where: Base-Base interactions energy: -385.949 where: short stacking energy: -140.825 Base-Backbone interact. energy: -0.854 local terms energy: -128.152707 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -510.867133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.867133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.957301 (E_RNA) where: Base-Base interactions energy: -373.720 where: short stacking energy: -133.980 Base-Backbone interact. energy: 0.042 local terms energy: -138.279021 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -498.536960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.536960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.026663 (E_RNA) where: Base-Base interactions energy: -364.716 where: short stacking energy: -130.176 Base-Backbone interact. energy: -0.541 local terms energy: -135.770132 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -615.386303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.386303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.667237 (E_RNA) where: Base-Base interactions energy: -443.408 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.002 local terms energy: -172.257173 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -50.650 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: 393 Temperature: 0.950000 Total energy: -600.180702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.180702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.284439 (E_RNA) where: Base-Base interactions energy: -441.712 where: short stacking energy: -170.501 Base-Backbone interact. energy: -0.280 local terms energy: -158.292759 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -590.482209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.482209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.958685 (E_RNA) where: Base-Base interactions energy: -435.974 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.470 local terms energy: -154.514872 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -49.179 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -553.068328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.068328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.219612 (E_RNA) where: Base-Base interactions energy: -411.596 where: short stacking energy: -149.056 Base-Backbone interact. energy: 1.095 local terms energy: -142.719106 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -39.023 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: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -548.550608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.550608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.602528 (E_RNA) where: Base-Base interactions energy: -411.136 where: short stacking energy: -154.260 Base-Backbone interact. energy: -0.482 local terms energy: -137.984480 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -573.320300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.320300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.508066 (E_RNA) where: Base-Base interactions energy: -425.364 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.009 local terms energy: -148.135714 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -49.095 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: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -512.793078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.793078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.557183 (E_RNA) where: Base-Base interactions energy: -397.546 where: short stacking energy: -148.861 Base-Backbone interact. energy: 4.093 local terms energy: -120.378929 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -508.195374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.195374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.138818 (E_RNA) where: Base-Base interactions energy: -381.101 where: short stacking energy: -141.118 Base-Backbone interact. energy: 1.931 local terms energy: -130.969359 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -525.050025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.050025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.900947 (E_RNA) where: Base-Base interactions energy: -393.657 where: short stacking energy: -145.488 Base-Backbone interact. energy: 0.312 local terms energy: -132.556410 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -489.429781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.429781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.084992 (E_RNA) where: Base-Base interactions energy: -374.788 where: short stacking energy: -135.741 Base-Backbone interact. energy: -0.764 local terms energy: -114.700091 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -611.188407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.188407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.439511 (E_RNA) where: Base-Base interactions energy: -436.887 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.000 local terms energy: -174.552641 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -51.540 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: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -604.099504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.099504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.200339 (E_RNA) where: Base-Base interactions energy: -441.443 where: short stacking energy: -172.300 Base-Backbone interact. energy: -0.292 local terms energy: -162.905503 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -573.870777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.870777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.603118 (E_RNA) where: Base-Base interactions energy: -423.701 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.715 local terms energy: -150.187412 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -40.022 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: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -596.085014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.085014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.164377 (E_RNA) where: Base-Base interactions energy: -435.991 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.001 local terms energy: -160.172081 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -50.056 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: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -551.649949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.649949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.931596 (E_RNA) where: Base-Base interactions energy: -408.760 where: short stacking energy: -150.810 Base-Backbone interact. energy: 3.363 local terms energy: -146.534382 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -42.544 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: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -571.435881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.435881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.748539 (E_RNA) where: Base-Base interactions energy: -422.686 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.002 local terms energy: -149.660572 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -524.326752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.326752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.830693 (E_RNA) where: Base-Base interactions energy: -394.092 where: short stacking energy: -140.681 Base-Backbone interact. energy: -0.723 local terms energy: -130.015682 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -514.954518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.954518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.326918 (E_RNA) where: Base-Base interactions energy: -382.843 where: short stacking energy: -144.636 Base-Backbone interact. energy: 0.411 local terms energy: -133.895643 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -506.673718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.673718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.537011 (E_RNA) where: Base-Base interactions energy: -373.393 where: short stacking energy: -140.431 Base-Backbone interact. energy: 1.633 local terms energy: -135.776352 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -38.105 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: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -496.643297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.643297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.682288 (E_RNA) where: Base-Base interactions energy: -374.660 where: short stacking energy: -137.179 Base-Backbone interact. energy: -0.793 local terms energy: -122.228803 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -36.404 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: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -614.087223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.087223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.227588 (E_RNA) where: Base-Base interactions energy: -447.028 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.000 local terms energy: -167.198991 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -600.904352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.904352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.935876 (E_RNA) where: Base-Base interactions energy: -443.721 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.001 local terms energy: -157.284502 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -570.190179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.190179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.155635 (E_RNA) where: Base-Base interactions energy: -421.981 where: short stacking energy: -156.695 Base-Backbone interact. energy: 3.036 local terms energy: -152.211166 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -42.213 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: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -588.419091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.419091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.570803 (E_RNA) where: Base-Base interactions energy: -425.461 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.002 local terms energy: -163.107994 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -27.070 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: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -545.121527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.121527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.526755 (E_RNA) where: Base-Base interactions energy: -405.770 where: short stacking energy: -151.091 Base-Backbone interact. energy: 1.041 local terms energy: -140.797704 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -534.125158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.125158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.372702 (E_RNA) where: Base-Base interactions energy: -387.083 where: short stacking energy: -145.680 Base-Backbone interact. energy: 0.103 local terms energy: -147.392540 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -40.304 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: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -570.079796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.079796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.317115 (E_RNA) where: Base-Base interactions energy: -423.819 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.004 local terms energy: -146.493519 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -49.740 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: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -512.518400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.518400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.324754 (E_RNA) where: Base-Base interactions energy: -392.375 where: short stacking energy: -149.042 Base-Backbone interact. energy: 0.981 local terms energy: -123.132495 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -492.901182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.901182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.557945 (E_RNA) where: Base-Base interactions energy: -372.804 where: short stacking energy: -143.875 Base-Backbone interact. energy: -0.934 local terms energy: -121.820250 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -478.588824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.588824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.453616 (E_RNA) where: Base-Base interactions energy: -361.491 where: short stacking energy: -134.357 Base-Backbone interact. energy: -0.272 local terms energy: -118.691344 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 1.865 (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: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -610.381948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.381948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.663327 (E_RNA) where: Base-Base interactions energy: -438.876 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.005 local terms energy: -171.782279 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -51.165 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: 396 Temperature: 0.950000 Total energy: -601.618618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.618618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.680819 (E_RNA) where: Base-Base interactions energy: -435.535 where: short stacking energy: -167.173 Base-Backbone interact. energy: -0.122 local terms energy: -167.096026 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -597.797067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.797067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.027757 (E_RNA) where: Base-Base interactions energy: -432.540 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.000 local terms energy: -165.487241 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -50.956 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: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -555.184927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.184927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.367927 (E_RNA) where: Base-Base interactions energy: -405.728 where: short stacking energy: -146.209 Base-Backbone interact. energy: -0.333 local terms energy: -149.307034 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -551.301518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.301518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.257021 (E_RNA) where: Base-Base interactions energy: -411.300 where: short stacking energy: -150.526 Base-Backbone interact. energy: 0.330 local terms energy: -141.287489 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -40.536 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: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -540.694104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.694104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.570572 (E_RNA) where: Base-Base interactions energy: -401.288 where: short stacking energy: -151.230 Base-Backbone interact. energy: -2.151 local terms energy: -138.132201 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -39.060 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: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -535.532620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.532620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.611326 (E_RNA) where: Base-Base interactions energy: -394.993 where: short stacking energy: -140.015 Base-Backbone interact. energy: 0.075 local terms energy: -141.693275 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -556.942799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.942799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.454647 (E_RNA) where: Base-Base interactions energy: -410.673 where: short stacking energy: -151.842 Base-Backbone interact. energy: -0.036 local terms energy: -146.745628 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -502.603501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.603501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.490769 (E_RNA) where: Base-Base interactions energy: -377.074 where: short stacking energy: -141.716 Base-Backbone interact. energy: -0.592 local terms energy: -126.824761 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -488.577456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.577456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.183245 (E_RNA) where: Base-Base interactions energy: -376.228 where: short stacking energy: -135.670 Base-Backbone interact. energy: -0.296 local terms energy: -114.659407 where: bonds (distance) C4'-P energy: -11.911 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -606.744830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.744830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.886009 (E_RNA) where: Base-Base interactions energy: -453.341 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.003 local terms energy: -153.541627 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -600.573418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.573418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.689172 (E_RNA) where: Base-Base interactions energy: -436.152 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.001 local terms energy: -164.536445 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -603.779672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.779672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.014583 (E_RNA) where: Base-Base interactions energy: -441.024 where: short stacking energy: -171.038 Base-Backbone interact. energy: -0.001 local terms energy: -164.083281 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -559.884088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.884088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.601042 (E_RNA) where: Base-Base interactions energy: -413.052 where: short stacking energy: -155.559 Base-Backbone interact. energy: 2.409 local terms energy: -149.958878 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -536.810636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.810636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.897880 (E_RNA) where: Base-Base interactions energy: -384.744 where: short stacking energy: -144.930 Base-Backbone interact. energy: -0.422 local terms energy: -152.731822 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -539.383179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.383179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.821134 (E_RNA) where: Base-Base interactions energy: -395.790 where: short stacking energy: -140.302 Base-Backbone interact. energy: 0.136 local terms energy: -144.167413 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -519.246504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.246504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.517075 (E_RNA) where: Base-Base interactions energy: -382.397 where: short stacking energy: -142.928 Base-Backbone interact. energy: -1.263 local terms energy: -136.857400 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -561.379042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.379042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.404485 (E_RNA) where: Base-Base interactions energy: -422.401 where: short stacking energy: -153.183 Base-Backbone interact. energy: -0.002 local terms energy: -139.969202 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -502.310953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.310953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.722000 (E_RNA) where: Base-Base interactions energy: -384.654 where: short stacking energy: -133.676 Base-Backbone interact. energy: -0.912 local terms energy: -118.155705 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 1.411 (S_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: 397 Temperature: 1.350000 Total energy: -501.513066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.513066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.724918 (E_RNA) where: Base-Base interactions energy: -372.754 where: short stacking energy: -141.367 Base-Backbone interact. energy: 3.714 local terms energy: -134.685325 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -606.707847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.707847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.034591 (E_RNA) where: Base-Base interactions energy: -443.579 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.167 local terms energy: -163.288422 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -50.893 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: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -604.206525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.206525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.748504 (E_RNA) where: Base-Base interactions energy: -445.004 where: short stacking energy: -172.931 Base-Backbone interact. energy: -0.294 local terms energy: -159.450963 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -593.495913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.495913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.024572 (E_RNA) where: Base-Base interactions energy: -433.521 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.002 local terms energy: -160.502048 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -553.998361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.998361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.372720 (E_RNA) where: Base-Base interactions energy: -413.339 where: short stacking energy: -148.115 Base-Backbone interact. energy: 4.073 local terms energy: -145.105987 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -535.958763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.958763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.980566 (E_RNA) where: Base-Base interactions energy: -391.728 where: short stacking energy: -145.452 Base-Backbone interact. energy: -0.085 local terms energy: -145.167023 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -530.521316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.521316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.166489 (E_RNA) where: Base-Base interactions energy: -396.333 where: short stacking energy: -144.100 Base-Backbone interact. energy: -0.280 local terms energy: -134.553106 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -536.556513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.556513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.679199 (E_RNA) where: Base-Base interactions energy: -401.012 where: short stacking energy: -153.514 Base-Backbone interact. energy: 0.147 local terms energy: -136.814324 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -552.028207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.028207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.312584 (E_RNA) where: Base-Base interactions energy: -405.577 where: short stacking energy: -150.739 Base-Backbone interact. energy: -0.008 local terms energy: -149.002204 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -507.514681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.514681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.222513 (E_RNA) where: Base-Base interactions energy: -376.808 where: short stacking energy: -138.867 Base-Backbone interact. energy: 0.910 local terms energy: -135.325078 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 3.708 (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: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -493.971073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.971073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.592479 (E_RNA) where: Base-Base interactions energy: -365.724 where: short stacking energy: -137.412 Base-Backbone interact. energy: 0.085 local terms energy: -132.953555 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -611.481890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.481890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.622824 (E_RNA) where: Base-Base interactions energy: -442.410 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.007 local terms energy: -169.206379 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -606.709335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.709335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.204800 (E_RNA) where: Base-Base interactions energy: -445.483 where: short stacking energy: -171.252 Base-Backbone interact. energy: -0.000 local terms energy: -162.063296 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -592.639155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.639155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.797053 (E_RNA) where: Base-Base interactions energy: -430.937 where: short stacking energy: -165.673 Base-Backbone interact. energy: -0.002 local terms energy: -161.857737 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -49.035 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: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -553.941674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.941674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.844179 (E_RNA) where: Base-Base interactions energy: -409.954 where: short stacking energy: -149.702 Base-Backbone interact. energy: -1.485 local terms energy: -144.405181 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -516.055587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.055587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.583438 (E_RNA) where: Base-Base interactions energy: -378.000 where: short stacking energy: -138.408 Base-Backbone interact. energy: -0.747 local terms energy: -139.836580 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -536.742381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.742381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.953740 (E_RNA) where: Base-Base interactions energy: -390.981 where: short stacking energy: -145.526 Base-Backbone interact. energy: -0.889 local terms energy: -147.084289 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -519.740166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.740166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.556813 (E_RNA) where: Base-Base interactions energy: -391.040 where: short stacking energy: -140.035 Base-Backbone interact. energy: 0.812 local terms energy: -130.328376 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -555.526022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.526022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.770028 (E_RNA) where: Base-Base interactions energy: -419.597 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.002 local terms energy: -136.170880 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -48.420 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: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -507.642703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.642703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.927569 (E_RNA) where: Base-Base interactions energy: -368.788 where: short stacking energy: -128.542 Base-Backbone interact. energy: -0.262 local terms energy: -141.877793 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -476.949278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.949278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.976233 (E_RNA) where: Base-Base interactions energy: -364.584 where: short stacking energy: -131.592 Base-Backbone interact. energy: -0.944 local terms energy: -116.448908 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -609.870144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.870144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.237536 (E_RNA) where: Base-Base interactions energy: -443.704 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.002 local terms energy: -166.531460 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -603.399310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.399310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.521987 (E_RNA) where: Base-Base interactions energy: -431.779 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.000 local terms energy: -171.742878 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -595.865063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.865063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.020043 (E_RNA) where: Base-Base interactions energy: -440.535 where: short stacking energy: -165.194 Base-Backbone interact. energy: -0.281 local terms energy: -155.204539 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -540.886641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.886641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.113980 (E_RNA) where: Base-Base interactions energy: -400.813 where: short stacking energy: -138.408 Base-Backbone interact. energy: -0.762 local terms energy: -140.538936 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 1.227 (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: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -551.810132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.810132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.645117 (E_RNA) where: Base-Base interactions energy: -410.571 where: short stacking energy: -151.745 Base-Backbone interact. energy: -2.288 local terms energy: -139.786627 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -513.986545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.986545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.077623 (E_RNA) where: Base-Base interactions energy: -381.044 where: short stacking energy: -132.467 Base-Backbone interact. energy: -0.618 local terms energy: -133.415604 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -572.321937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.321937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.621019 (E_RNA) where: Base-Base interactions energy: -411.182 where: short stacking energy: -152.892 Base-Backbone interact. energy: -0.004 local terms energy: -161.435287 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -509.631693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.631693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.234463 (E_RNA) where: Base-Base interactions energy: -384.874 where: short stacking energy: -143.406 Base-Backbone interact. energy: 0.759 local terms energy: -127.119728 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -37.864 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: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -512.225849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.225849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.183134 (E_RNA) where: Base-Base interactions energy: -376.463 where: short stacking energy: -136.098 Base-Backbone interact. energy: -0.041 local terms energy: -139.679784 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 3.957 (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: 400 Temperature: 1.350000 Total energy: -467.290294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.290294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.771380 (E_RNA) where: Base-Base interactions energy: -345.633 where: short stacking energy: -117.319 Base-Backbone interact. energy: -0.429 local terms energy: -123.709043 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -613.777572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.777572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.898874 (E_RNA) where: Base-Base interactions energy: -444.499 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.580 local terms energy: -168.819771 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -603.184222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.184222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.493753 (E_RNA) where: Base-Base interactions energy: -439.430 where: short stacking energy: -169.225 Base-Backbone interact. energy: -0.001 local terms energy: -164.062984 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -602.386846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.386846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.548759 (E_RNA) where: Base-Base interactions energy: -436.405 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.001 local terms energy: -166.143630 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -48.133 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: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -555.495396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.495396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.319723 (E_RNA) where: Base-Base interactions energy: -416.549 where: short stacking energy: -152.076 Base-Backbone interact. energy: 0.041 local terms energy: -139.811736 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -542.092464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.092464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.798161 (E_RNA) where: Base-Base interactions energy: -395.060 where: short stacking energy: -146.385 Base-Backbone interact. energy: -1.071 local terms energy: -146.667594 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -571.021592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.021592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.231253 (E_RNA) where: Base-Base interactions energy: -422.870 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.003 local terms energy: -148.358125 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -512.001612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.001612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.860378 (E_RNA) where: Base-Base interactions energy: -373.703 where: short stacking energy: -134.861 Base-Backbone interact. energy: -0.027 local terms energy: -139.130209 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -517.300062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.300062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.575790 (E_RNA) where: Base-Base interactions energy: -392.031 where: short stacking energy: -138.392 Base-Backbone interact. energy: 0.700 local terms energy: -126.245037 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -37.855 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: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -517.269439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.269439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.239093 (E_RNA) where: Base-Base interactions energy: -374.418 where: short stacking energy: -139.690 Base-Backbone interact. energy: -0.510 local terms energy: -143.310440 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -37.677 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: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -480.692999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.692999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.789719 (E_RNA) where: Base-Base interactions energy: -349.513 where: short stacking energy: -133.899 Base-Backbone interact. energy: -0.572 local terms energy: -137.705187 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -624.850556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.850556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.993093 (E_RNA) where: Base-Base interactions energy: -456.256 where: short stacking energy: -173.264 Base-Backbone interact. energy: -0.000 local terms energy: -168.737096 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.971 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: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -601.529887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.529887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.749168 (E_RNA) where: Base-Base interactions energy: -445.221 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.282 local terms energy: -158.030185 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -595.610786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.610786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.757464 (E_RNA) where: Base-Base interactions energy: -432.598 where: short stacking energy: -166.043 Base-Backbone interact. energy: -0.003 local terms energy: -163.156181 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -50.119 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: 402 Temperature: 1.050000 Total energy: -551.277718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.277718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.542104 (E_RNA) where: Base-Base interactions energy: -416.748 where: short stacking energy: -148.433 Base-Backbone interact. energy: 1.151 local terms energy: -135.946030 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -38.691 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: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -588.440914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.440914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.544151 (E_RNA) where: Base-Base interactions energy: -432.496 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.001 local terms energy: -156.047281 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -529.884075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.884075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.724049 (E_RNA) where: Base-Base interactions energy: -381.158 where: short stacking energy: -139.743 Base-Backbone interact. energy: -3.613 local terms energy: -145.953137 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -43.799 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: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -530.333337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.333337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.460894 (E_RNA) where: Base-Base interactions energy: -389.235 where: short stacking energy: -142.499 Base-Backbone interact. energy: -0.407 local terms energy: -141.818509 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 1.128 (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: 402 Temperature: 1.250000 Total energy: -495.280727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.280727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.174516 (E_RNA) where: Base-Base interactions energy: -368.990 where: short stacking energy: -144.463 Base-Backbone interact. energy: -0.250 local terms energy: -128.934631 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 2.894 (S_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: 402 Temperature: 1.300000 Total energy: -504.017286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.017286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.070347 (E_RNA) where: Base-Base interactions energy: -377.637 where: short stacking energy: -138.198 Base-Backbone interact. energy: 4.281 local terms energy: -131.714719 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -486.231001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.231001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.146579 (E_RNA) where: Base-Base interactions energy: -366.709 where: short stacking energy: -137.569 Base-Backbone interact. energy: 0.739 local terms energy: -125.176956 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -611.712593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.712593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.751919 (E_RNA) where: Base-Base interactions energy: -444.548 where: short stacking energy: -172.201 Base-Backbone interact. energy: -0.156 local terms energy: -167.048163 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -603.846670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.846670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.014296 (E_RNA) where: Base-Base interactions energy: -436.031 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.239 local terms energy: -168.107535 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -598.008931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.008931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.158365 (E_RNA) where: Base-Base interactions energy: -432.878 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.214 local terms energy: -165.067085 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -47.456 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: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -586.081549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.081549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.292312 (E_RNA) where: Base-Base interactions energy: -433.065 where: short stacking energy: -161.269 Base-Backbone interact. energy: -0.001 local terms energy: -153.226081 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -48.300 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: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -540.832113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.832113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.331804 (E_RNA) where: Base-Base interactions energy: -403.440 where: short stacking energy: -146.477 Base-Backbone interact. energy: -0.817 local terms energy: -137.074724 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -533.757809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.757809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.205885 (E_RNA) where: Base-Base interactions energy: -396.288 where: short stacking energy: -144.649 Base-Backbone interact. energy: 0.096 local terms energy: -138.013502 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -536.915902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.915902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.265896 (E_RNA) where: Base-Base interactions energy: -397.847 where: short stacking energy: -145.710 Base-Backbone interact. energy: -0.497 local terms energy: -138.921212 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -40.476 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: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -503.333348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.333348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.001578 (E_RNA) where: Base-Base interactions energy: -386.800 where: short stacking energy: -141.951 Base-Backbone interact. energy: 1.904 local terms energy: -119.105518 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -38.341 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: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -491.413507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.413507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.328334 (E_RNA) where: Base-Base interactions energy: -375.074 where: short stacking energy: -132.870 Base-Backbone interact. energy: -0.033 local terms energy: -119.221424 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -494.059873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.059873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.849973 (E_RNA) where: Base-Base interactions energy: -373.198 where: short stacking energy: -143.918 Base-Backbone interact. energy: -0.751 local terms energy: -121.900793 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -614.616404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.616404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.718952 (E_RNA) where: Base-Base interactions energy: -443.389 where: short stacking energy: -169.774 Base-Backbone interact. energy: -0.000 local terms energy: -171.330031 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -606.080582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.080582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.201696 (E_RNA) where: Base-Base interactions energy: -436.622 where: short stacking energy: -166.280 Base-Backbone interact. energy: -0.001 local terms energy: -169.578478 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -51.207 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: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -587.249819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.249819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.429120 (E_RNA) where: Base-Base interactions energy: -434.762 where: short stacking energy: -166.101 Base-Backbone interact. energy: 0.389 local terms energy: -153.056012 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -586.271269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.271269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.000328 (E_RNA) where: Base-Base interactions energy: -422.970 where: short stacking energy: -157.726 Base-Backbone interact. energy: -0.026 local terms energy: -164.003517 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -50.601 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: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -540.379418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.379418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.899825 (E_RNA) where: Base-Base interactions energy: -395.503 where: short stacking energy: -143.027 Base-Backbone interact. energy: -0.235 local terms energy: -145.161186 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -542.347216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.347216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.003338 (E_RNA) where: Base-Base interactions energy: -400.739 where: short stacking energy: -144.966 Base-Backbone interact. energy: 1.150 local terms energy: -143.414768 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -537.553515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.553515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.381616 (E_RNA) where: Base-Base interactions energy: -401.806 where: short stacking energy: -144.442 Base-Backbone interact. energy: -0.734 local terms energy: -135.841271 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -38.880 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: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -518.397173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.397173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.019022 (E_RNA) where: Base-Base interactions energy: -386.549 where: short stacking energy: -139.171 Base-Backbone interact. energy: 8.481 local terms energy: -140.951549 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -500.718813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.718813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.761429 (E_RNA) where: Base-Base interactions energy: -372.114 where: short stacking energy: -132.479 Base-Backbone interact. energy: 0.438 local terms energy: -130.086295 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -509.643129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.643129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.422803 (E_RNA) where: Base-Base interactions energy: -375.112 where: short stacking energy: -139.580 Base-Backbone interact. energy: -1.027 local terms energy: -137.283983 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -604.347001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.347001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.648960 (E_RNA) where: Base-Base interactions energy: -443.784 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.238 local terms energy: -160.627030 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -51.867 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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -604.604506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.604506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.750096 (E_RNA) where: Base-Base interactions energy: -440.264 where: short stacking energy: -167.363 Base-Backbone interact. energy: -0.003 local terms energy: -164.482970 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -50.342 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: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -587.147501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.147501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.379200 (E_RNA) where: Base-Base interactions energy: -431.312 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.726 local terms energy: -155.340777 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -51.688 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: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -594.166070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.166070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.327249 (E_RNA) where: Base-Base interactions energy: -426.304 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.000 local terms energy: -168.023372 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -50.697 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: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -550.254771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.254771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.896150 (E_RNA) where: Base-Base interactions energy: -400.836 where: short stacking energy: -143.543 Base-Backbone interact. energy: -0.233 local terms energy: -149.827170 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -40.459 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: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -532.811591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.811591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.453264 (E_RNA) where: Base-Base interactions energy: -397.518 where: short stacking energy: -147.811 Base-Backbone interact. energy: 2.867 local terms energy: -138.801876 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -521.463690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.463690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.783394 (E_RNA) where: Base-Base interactions energy: -383.490 where: short stacking energy: -140.460 Base-Backbone interact. energy: 1.835 local terms energy: -141.127804 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 1.320 (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: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -509.024401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.024401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.999873 (E_RNA) where: Base-Base interactions energy: -376.633 where: short stacking energy: -136.629 Base-Backbone interact. energy: -0.148 local terms energy: -134.218749 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -508.600867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.600867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.275759 (E_RNA) where: Base-Base interactions energy: -369.458 where: short stacking energy: -134.422 Base-Backbone interact. energy: 0.967 local terms energy: -140.784485 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -510.001779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.001779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.480724 (E_RNA) where: Base-Base interactions energy: -379.494 where: short stacking energy: -132.543 Base-Backbone interact. energy: 0.176 local terms energy: -132.163236 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -610.285780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.285780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.369902 (E_RNA) where: Base-Base interactions energy: -451.096 where: short stacking energy: -170.662 Base-Backbone interact. energy: -0.001 local terms energy: -159.273733 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -604.857615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.857615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.126853 (E_RNA) where: Base-Base interactions energy: -438.435 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.009 local terms energy: -166.683129 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -51.215 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: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -604.849447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.849447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.031551 (E_RNA) where: Base-Base interactions energy: -444.372 where: short stacking energy: -172.571 Base-Backbone interact. energy: -1.157 local terms energy: -159.502700 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -48.514 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: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -583.793626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.793626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.108258 (E_RNA) where: Base-Base interactions energy: -432.388 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.001 local terms energy: -151.719145 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -562.435414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.435414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.831719 (E_RNA) where: Base-Base interactions energy: -404.726 where: short stacking energy: -150.285 Base-Backbone interact. energy: -1.841 local terms energy: -158.264593 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -539.765968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.765968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.224668 (E_RNA) where: Base-Base interactions energy: -401.462 where: short stacking energy: -148.778 Base-Backbone interact. energy: -1.414 local terms energy: -137.348118 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -39.914 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: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -499.713810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.713810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.134673 (E_RNA) where: Base-Base interactions energy: -366.084 where: short stacking energy: -133.715 Base-Backbone interact. energy: 0.079 local terms energy: -136.129453 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -515.054122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.054122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.102003 (E_RNA) where: Base-Base interactions energy: -371.201 where: short stacking energy: -128.504 Base-Backbone interact. energy: -0.454 local terms energy: -144.446817 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: 1.048 (S_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: -522.090038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.090038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.153515 (E_RNA) where: Base-Base interactions energy: -388.599 where: short stacking energy: -138.827 Base-Backbone interact. energy: 2.830 local terms energy: -137.040264 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -500.847419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.847419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.722857 (E_RNA) where: Base-Base interactions energy: -387.689 where: short stacking energy: -143.608 Base-Backbone interact. energy: -0.184 local terms energy: -117.849728 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -609.114490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.114490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.661510 (E_RNA) where: Base-Base interactions energy: -445.826 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.000 local terms energy: -163.881594 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -603.846737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.846737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.377429 (E_RNA) where: Base-Base interactions energy: -444.881 where: short stacking energy: -173.932 Base-Backbone interact. energy: -0.001 local terms energy: -159.495787 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -51.063 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: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -595.934612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.934612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.144832 (E_RNA) where: Base-Base interactions energy: -438.892 where: short stacking energy: -171.407 Base-Backbone interact. energy: -0.168 local terms energy: -157.084675 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -50.401 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: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -589.636413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.636413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.771206 (E_RNA) where: Base-Base interactions energy: -431.159 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.003 local terms energy: -158.609273 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -51.261 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: 407 Temperature: 1.100000 Total energy: -550.135572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.135572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.600048 (E_RNA) where: Base-Base interactions energy: -408.473 where: short stacking energy: -151.013 Base-Backbone interact. energy: 4.352 local terms energy: -146.479039 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -40.183 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: 407 Temperature: 1.150000 Total energy: -516.413938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.413938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.253147 (E_RNA) where: Base-Base interactions energy: -390.970 where: short stacking energy: -147.117 Base-Backbone interact. energy: -0.369 local terms energy: -129.914383 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -501.285794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.285794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.462578 (E_RNA) where: Base-Base interactions energy: -372.064 where: short stacking energy: -129.116 Base-Backbone interact. energy: -0.387 local terms energy: -131.259090 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -509.644038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.644038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.586948 (E_RNA) where: Base-Base interactions energy: -381.312 where: short stacking energy: -143.295 Base-Backbone interact. energy: 1.493 local terms energy: -132.228509 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -519.503595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.503595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.622025 (E_RNA) where: Base-Base interactions energy: -378.481 where: short stacking energy: -132.814 Base-Backbone interact. energy: -1.090 local terms energy: -141.050665 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -39.481 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: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -472.547247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.547247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.346291 (E_RNA) where: Base-Base interactions energy: -364.854 where: short stacking energy: -133.072 Base-Backbone interact. energy: -0.535 local terms energy: -115.957074 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 8.799 (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: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -612.690331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.690331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.931295 (E_RNA) where: Base-Base interactions energy: -442.443 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.003 local terms energy: -170.485039 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -605.630519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.630519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.982024 (E_RNA) where: Base-Base interactions energy: -443.288 where: short stacking energy: -170.549 Base-Backbone interact. energy: -0.000 local terms energy: -162.693496 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -604.739586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.739586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.238743 (E_RNA) where: Base-Base interactions energy: -441.676 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.041 local terms energy: -163.521703 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -577.769627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.769627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.177018 (E_RNA) where: Base-Base interactions energy: -428.051 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.029 local terms energy: -150.097671 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -540.647233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.647233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.032084 (E_RNA) where: Base-Base interactions energy: -396.535 where: short stacking energy: -148.052 Base-Backbone interact. energy: 3.474 local terms energy: -147.971576 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -38.800 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: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -511.224447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.224447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.247810 (E_RNA) where: Base-Base interactions energy: -374.540 where: short stacking energy: -131.324 Base-Backbone interact. energy: 0.133 local terms energy: -139.840222 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -517.106516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.106516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.480271 (E_RNA) where: Base-Base interactions energy: -384.623 where: short stacking energy: -141.138 Base-Backbone interact. energy: 1.037 local terms energy: -134.894899 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 1.374 (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: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -488.115811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.115811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.537835 (E_RNA) where: Base-Base interactions energy: -357.696 where: short stacking energy: -128.570 Base-Backbone interact. energy: 0.334 local terms energy: -135.176361 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -510.784152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.784152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.462730 (E_RNA) where: Base-Base interactions energy: -392.122 where: short stacking energy: -142.837 Base-Backbone interact. energy: 0.172 local terms energy: -119.513099 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -39.036 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: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -501.549044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.549044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.919333 (E_RNA) where: Base-Base interactions energy: -376.962 where: short stacking energy: -134.668 Base-Backbone interact. energy: 0.240 local terms energy: -126.197204 where: bonds (distance) C4'-P energy: -11.053 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -608.979802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.979802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.170740 (E_RNA) where: Base-Base interactions energy: -445.063 where: short stacking energy: -169.604 Base-Backbone interact. energy: -0.000 local terms energy: -164.107218 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -49.372 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: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -607.302498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.302498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.447003 (E_RNA) where: Base-Base interactions energy: -447.580 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.001 local terms energy: -159.866672 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -594.660041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.660041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.003950 (E_RNA) where: Base-Base interactions energy: -436.557 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.001 local terms energy: -158.445908 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -591.264980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.264980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.733205 (E_RNA) where: Base-Base interactions energy: -430.353 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.000 local terms energy: -162.549539 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -547.480168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.480168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.115306 (E_RNA) where: Base-Base interactions energy: -399.816 where: short stacking energy: -148.254 Base-Backbone interact. energy: 0.673 local terms energy: -148.972311 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -519.935290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.935290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.277109 (E_RNA) where: Base-Base interactions energy: -389.398 where: short stacking energy: -138.292 Base-Backbone interact. energy: -0.753 local terms energy: -130.126213 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -40.485 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: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -521.039490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.039490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.882994 (E_RNA) where: Base-Base interactions energy: -394.137 where: short stacking energy: -139.210 Base-Backbone interact. energy: -0.607 local terms energy: -127.138991 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -39.184 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: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -493.334185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.334185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.492655 (E_RNA) where: Base-Base interactions energy: -366.496 where: short stacking energy: -129.150 Base-Backbone interact. energy: 2.310 local terms energy: -130.306169 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -36.826 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: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -505.800700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.800700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.607425 (E_RNA) where: Base-Base interactions energy: -376.447 where: short stacking energy: -133.988 Base-Backbone interact. energy: 0.940 local terms energy: -131.101042 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -493.122307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.122307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.690358 (E_RNA) where: Base-Base interactions energy: -388.721 where: short stacking energy: -138.103 Base-Backbone interact. energy: 2.007 local terms energy: -107.976152 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -11.186 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -612.373198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.373198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.808572 (E_RNA) where: Base-Base interactions energy: -437.304 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.042 local terms energy: -175.462581 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -51.845 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: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -604.350050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.350050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.014931 (E_RNA) where: Base-Base interactions energy: -441.118 where: short stacking energy: -171.714 Base-Backbone interact. energy: -0.001 local terms energy: -163.895470 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -50.366 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: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -590.649981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.649981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.052219 (E_RNA) where: Base-Base interactions energy: -429.576 where: short stacking energy: -165.443 Base-Backbone interact. energy: -0.156 local terms energy: -161.445895 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -586.124483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.124483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.442812 (E_RNA) where: Base-Base interactions energy: -441.021 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.002 local terms energy: -145.419686 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -49.938 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: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -526.249538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.249538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.860690 (E_RNA) where: Base-Base interactions energy: -395.287 where: short stacking energy: -145.020 Base-Backbone interact. energy: 0.498 local terms energy: -132.071498 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -523.709244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.709244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.594750 (E_RNA) where: Base-Base interactions energy: -386.576 where: short stacking energy: -145.426 Base-Backbone interact. energy: 3.543 local terms energy: -144.561714 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -530.035483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.035483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.844862 (E_RNA) where: Base-Base interactions energy: -385.620 where: short stacking energy: -134.372 Base-Backbone interact. energy: -0.729 local terms energy: -144.495155 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -497.059902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.059902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.883000 (E_RNA) where: Base-Base interactions energy: -379.734 where: short stacking energy: -139.040 Base-Backbone interact. energy: -1.151 local terms energy: -116.998529 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -502.195454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.195454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.141725 (E_RNA) where: Base-Base interactions energy: -372.278 where: short stacking energy: -136.165 Base-Backbone interact. energy: 0.338 local terms energy: -134.201670 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -490.192781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.192781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.913679 (E_RNA) where: Base-Base interactions energy: -373.656 where: short stacking energy: -137.357 Base-Backbone interact. energy: -0.279 local terms energy: -117.978690 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -3.758 tors. eta vs tors. theta energy: -39.099 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: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -610.866323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.866323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.934444 (E_RNA) where: Base-Base interactions energy: -451.838 where: short stacking energy: -172.255 Base-Backbone interact. energy: -0.001 local terms energy: -159.095797 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -50.555 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: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -607.119450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.119450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.165469 (E_RNA) where: Base-Base interactions energy: -438.657 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.156 local terms energy: -168.352838 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -598.102290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.102290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.203152 (E_RNA) where: Base-Base interactions energy: -443.582 where: short stacking energy: -171.083 Base-Backbone interact. energy: -0.001 local terms energy: -154.620514 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -581.146874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.146874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.952578 (E_RNA) where: Base-Base interactions energy: -430.613 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.042 local terms energy: -151.484205 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -522.301026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.301026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.282039 (E_RNA) where: Base-Base interactions energy: -381.424 where: short stacking energy: -142.861 Base-Backbone interact. energy: 0.239 local terms energy: -143.096703 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -524.012977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.012977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.749207 (E_RNA) where: Base-Base interactions energy: -391.594 where: short stacking energy: -137.445 Base-Backbone interact. energy: -0.050 local terms energy: -133.105076 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -506.924551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.924551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.017973 (E_RNA) where: Base-Base interactions energy: -379.129 where: short stacking energy: -141.138 Base-Backbone interact. energy: 0.624 local terms energy: -130.513503 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -507.620544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.620544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.803715 (E_RNA) where: Base-Base interactions energy: -379.547 where: short stacking energy: -136.581 Base-Backbone interact. energy: -0.434 local terms energy: -128.822362 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -519.476450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.476450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.710381 (E_RNA) where: Base-Base interactions energy: -392.373 where: short stacking energy: -143.969 Base-Backbone interact. energy: -0.757 local terms energy: -126.580793 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -507.702651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.702651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.078317 (E_RNA) where: Base-Base interactions energy: -385.247 where: short stacking energy: -139.056 Base-Backbone interact. energy: -0.566 local terms energy: -123.266032 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -603.207719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.207719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.303941 (E_RNA) where: Base-Base interactions energy: -441.671 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.239 local terms energy: -161.394750 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -49.366 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: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -606.697597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.697597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.774843 (E_RNA) where: Base-Base interactions energy: -449.681 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.001 local terms energy: -157.092733 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -49.233 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: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -592.460687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.460687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.562845 (E_RNA) where: Base-Base interactions energy: -443.265 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.005 local terms energy: -149.292446 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -590.864416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.864416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.052004 (E_RNA) where: Base-Base interactions energy: -447.253 where: short stacking energy: -170.678 Base-Backbone interact. energy: -0.042 local terms energy: -143.767986 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.188 (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: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -547.788626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.788626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.549670 (E_RNA) where: Base-Base interactions energy: -403.269 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.039 local terms energy: -145.241416 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -516.752407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.752407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.169143 (E_RNA) where: Base-Base interactions energy: -385.104 where: short stacking energy: -140.683 Base-Backbone interact. energy: 0.010 local terms energy: -133.075089 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -514.904393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.904393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.976770 (E_RNA) where: Base-Base interactions energy: -382.335 where: short stacking energy: -134.652 Base-Backbone interact. energy: -0.028 local terms energy: -133.614557 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -38.996 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: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -527.364846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.364846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.114332 (E_RNA) where: Base-Base interactions energy: -394.470 where: short stacking energy: -141.959 Base-Backbone interact. energy: -0.404 local terms energy: -133.240679 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -513.997923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.997923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.449899 (E_RNA) where: Base-Base interactions energy: -381.593 where: short stacking energy: -137.721 Base-Backbone interact. energy: -0.218 local terms energy: -132.638300 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -36.825 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: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -513.329798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.329798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.115417 (E_RNA) where: Base-Base interactions energy: -376.284 where: short stacking energy: -139.112 Base-Backbone interact. energy: 1.448 local terms energy: -139.278872 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -42.092 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: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -600.162978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.162978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.488368 (E_RNA) where: Base-Base interactions energy: -441.437 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.006 local terms energy: -159.517550 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -606.734423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.734423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.935556 (E_RNA) where: Base-Base interactions energy: -441.821 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.000 local terms energy: -165.114575 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -604.443603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.443603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.957647 (E_RNA) where: Base-Base interactions energy: -437.117 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.000 local terms energy: -167.840032 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -589.110535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.110535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.954798 (E_RNA) where: Base-Base interactions energy: -429.799 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.003 local terms energy: -160.152893 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -47.548 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: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -528.576783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.576783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.299113 (E_RNA) where: Base-Base interactions energy: -396.135 where: short stacking energy: -142.884 Base-Backbone interact. energy: -0.651 local terms energy: -133.512644 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -37.748 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: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -511.536439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.536439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.959545 (E_RNA) where: Base-Base interactions energy: -382.871 where: short stacking energy: -139.277 Base-Backbone interact. energy: -0.277 local terms energy: -128.811935 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -504.264554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.264554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.508429 (E_RNA) where: Base-Base interactions energy: -367.835 where: short stacking energy: -134.126 Base-Backbone interact. energy: 1.618 local terms energy: -141.291225 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -525.932913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.932913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.080049 (E_RNA) where: Base-Base interactions energy: -401.519 where: short stacking energy: -144.688 Base-Backbone interact. energy: 0.576 local terms energy: -126.137830 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -520.054123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.054123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.671361 (E_RNA) where: Base-Base interactions energy: -380.243 where: short stacking energy: -138.610 Base-Backbone interact. energy: -0.758 local terms energy: -139.670035 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -40.264 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: 413 Temperature: 1.350000 Total energy: -498.268098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.268098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.367425 (E_RNA) where: Base-Base interactions energy: -365.505 where: short stacking energy: -135.576 Base-Backbone interact. energy: 1.702 local terms energy: -135.564447 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -35.829 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: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -605.659178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.659178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.835356 (E_RNA) where: Base-Base interactions energy: -447.277 where: short stacking energy: -171.615 Base-Backbone interact. energy: -0.001 local terms energy: -158.557180 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -603.274649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.274649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.523427 (E_RNA) where: Base-Base interactions energy: -446.941 where: short stacking energy: -173.568 Base-Backbone interact. energy: -0.026 local terms energy: -156.556774 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -601.153814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.153814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.623334 (E_RNA) where: Base-Base interactions energy: -441.640 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.041 local terms energy: -159.942605 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -583.832851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.832851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.172728 (E_RNA) where: Base-Base interactions energy: -425.132 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.003 local terms energy: -159.151358 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.340 (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: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -544.465729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.465729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.754555 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -145.734 Base-Backbone interact. energy: -0.216 local terms energy: -143.022177 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -42.988 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -505.866770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.866770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.153600 (E_RNA) where: Base-Base interactions energy: -373.759 where: short stacking energy: -132.103 Base-Backbone interact. energy: 0.634 local terms energy: -138.028737 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -526.935849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.935849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.641626 (E_RNA) where: Base-Base interactions energy: -399.301 where: short stacking energy: -142.139 Base-Backbone interact. energy: -1.039 local terms energy: -127.301947 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -491.173566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.173566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.848187 (E_RNA) where: Base-Base interactions energy: -362.926 where: short stacking energy: -132.109 Base-Backbone interact. energy: -0.345 local terms energy: -130.522336 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -507.913959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.913959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.468427 (E_RNA) where: Base-Base interactions energy: -379.962 where: short stacking energy: -140.531 Base-Backbone interact. energy: 0.166 local terms energy: -128.672100 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -36.897 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: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -504.636387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.636387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.766098 (E_RNA) where: Base-Base interactions energy: -384.546 where: short stacking energy: -140.245 Base-Backbone interact. energy: 3.372 local terms energy: -128.592116 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -606.984355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.984355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.274627 (E_RNA) where: Base-Base interactions energy: -440.132 where: short stacking energy: -162.218 Base-Backbone interact. energy: -0.291 local terms energy: -166.851446 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -603.893265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.893265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.970564 (E_RNA) where: Base-Base interactions energy: -439.993 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.000 local terms energy: -163.977002 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -50.061 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: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -597.874083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.874083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.066287 (E_RNA) where: Base-Base interactions energy: -439.422 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.000 local terms energy: -158.643676 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -582.858942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.858942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.045026 (E_RNA) where: Base-Base interactions energy: -426.094 where: short stacking energy: -162.102 Base-Backbone interact. energy: -0.001 local terms energy: -156.950377 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -537.841358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.841358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.439685 (E_RNA) where: Base-Base interactions energy: -395.188 where: short stacking energy: -142.646 Base-Backbone interact. energy: -0.033 local terms energy: -143.218502 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -38.438 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: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -539.986477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.986477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.778535 (E_RNA) where: Base-Base interactions energy: -389.833 where: short stacking energy: -143.427 Base-Backbone interact. energy: 0.348 local terms energy: -151.292919 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -40.280 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: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -497.856554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.856554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.148236 (E_RNA) where: Base-Base interactions energy: -368.362 where: short stacking energy: -136.465 Base-Backbone interact. energy: 2.092 local terms energy: -133.878118 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -526.166547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.166547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.773400 (E_RNA) where: Base-Base interactions energy: -401.481 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.054 local terms energy: -125.238214 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -499.600979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.600979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.708553 (E_RNA) where: Base-Base interactions energy: -370.684 where: short stacking energy: -138.174 Base-Backbone interact. energy: 0.321 local terms energy: -131.345308 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -34.777 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: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -494.579562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.579562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.156102 (E_RNA) where: Base-Base interactions energy: -369.863 where: short stacking energy: -137.580 Base-Backbone interact. energy: 2.380 local terms energy: -128.672859 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 1.577 (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: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -604.291029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.291029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.415244 (E_RNA) where: Base-Base interactions energy: -450.726 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.000 local terms energy: -153.688764 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -48.214 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: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -599.861137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.861137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.180831 (E_RNA) where: Base-Base interactions energy: -440.623 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.173 local terms energy: -159.384347 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -597.755855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.755855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.064368 (E_RNA) where: Base-Base interactions energy: -439.936 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.002 local terms energy: -158.455731 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.309 (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: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -596.293873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.293873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.540522 (E_RNA) where: Base-Base interactions energy: -436.293 where: short stacking energy: -165.044 Base-Backbone interact. energy: -0.002 local terms energy: -160.245696 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -534.121540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.121540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.884250 (E_RNA) where: Base-Base interactions energy: -400.529 where: short stacking energy: -147.071 Base-Backbone interact. energy: -0.367 local terms energy: -133.987405 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -537.666430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.666430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.071844 (E_RNA) where: Base-Base interactions energy: -395.520 where: short stacking energy: -141.263 Base-Backbone interact. energy: 0.061 local terms energy: -142.613310 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -530.805528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.805528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.505333 (E_RNA) where: Base-Base interactions energy: -388.896 where: short stacking energy: -141.693 Base-Backbone interact. energy: 0.559 local terms energy: -143.167588 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -38.106 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: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -494.509217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.509217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.699842 (E_RNA) where: Base-Base interactions energy: -368.402 where: short stacking energy: -135.888 Base-Backbone interact. energy: -0.832 local terms energy: -126.465569 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -508.234288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.234288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.372972 (E_RNA) where: Base-Base interactions energy: -379.731 where: short stacking energy: -138.428 Base-Backbone interact. energy: -0.899 local terms energy: -128.743280 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -39.057 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: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -496.180581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.180581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.515407 (E_RNA) where: Base-Base interactions energy: -360.325 where: short stacking energy: -129.182 Base-Backbone interact. energy: -0.113 local terms energy: -138.077775 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -605.705671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.705671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.030029 (E_RNA) where: Base-Base interactions energy: -445.558 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.000 local terms energy: -160.471677 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -600.815238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.815238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.033797 (E_RNA) where: Base-Base interactions energy: -438.899 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.156 local terms energy: -161.978558 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -585.336432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.336432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.550791 (E_RNA) where: Base-Base interactions energy: -436.385 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.008 local terms energy: -149.239853 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.214 (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: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -590.638154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.638154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.868005 (E_RNA) where: Base-Base interactions energy: -435.156 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.312 local terms energy: -155.399885 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -551.555393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.555393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.307494 (E_RNA) where: Base-Base interactions energy: -412.160 where: short stacking energy: -145.701 Base-Backbone interact. energy: -2.077 local terms energy: -138.070095 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -37.828 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: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -543.465938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.465938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.861076 (E_RNA) where: Base-Base interactions energy: -398.019 where: short stacking energy: -137.349 Base-Backbone interact. energy: -0.885 local terms energy: -144.956889 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -40.936 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: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -524.212237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.212237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.074318 (E_RNA) where: Base-Base interactions energy: -386.881 where: short stacking energy: -142.199 Base-Backbone interact. energy: 4.419 local terms energy: -142.612778 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -518.501488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.501488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.655052 (E_RNA) where: Base-Base interactions energy: -384.401 where: short stacking energy: -138.807 Base-Backbone interact. energy: -0.267 local terms energy: -134.986768 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -490.202196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.202196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.686854 (E_RNA) where: Base-Base interactions energy: -361.862 where: short stacking energy: -130.869 Base-Backbone interact. energy: -0.120 local terms energy: -130.704615 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -483.276353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.276353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.255666 (E_RNA) where: Base-Base interactions energy: -353.337 where: short stacking energy: -133.658 Base-Backbone interact. energy: -0.480 local terms energy: -131.438661 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -607.484332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.484332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.617664 (E_RNA) where: Base-Base interactions energy: -442.714 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.001 local terms energy: -164.903407 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -50.377 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: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -609.227674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.227674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.556901 (E_RNA) where: Base-Base interactions energy: -447.598 where: short stacking energy: -174.073 Base-Backbone interact. energy: -0.000 local terms energy: -161.958774 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -594.693217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.693217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.958417 (E_RNA) where: Base-Base interactions energy: -436.472 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.002 local terms energy: -158.483993 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -596.004303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.004303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.181474 (E_RNA) where: Base-Base interactions energy: -433.799 where: short stacking energy: -163.727 Base-Backbone interact. energy: -0.001 local terms energy: -162.540161 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.177 (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: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -555.898568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.898568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.700484 (E_RNA) where: Base-Base interactions energy: -406.894 where: short stacking energy: -148.891 Base-Backbone interact. energy: 0.693 local terms energy: -150.499320 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -540.044092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.044092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.578188 (E_RNA) where: Base-Base interactions energy: -395.148 where: short stacking energy: -149.921 Base-Backbone interact. energy: -0.248 local terms energy: -145.182503 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -37.750 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: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -514.791754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.791754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.516880 (E_RNA) where: Base-Base interactions energy: -376.967 where: short stacking energy: -135.210 Base-Backbone interact. energy: 0.811 local terms energy: -142.361086 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 3.725 (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: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -516.230742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.230742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.627875 (E_RNA) where: Base-Base interactions energy: -386.306 where: short stacking energy: -141.139 Base-Backbone interact. energy: -0.391 local terms energy: -130.931237 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -478.029987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.029987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.883015 (E_RNA) where: Base-Base interactions energy: -356.838 where: short stacking energy: -129.949 Base-Backbone interact. energy: 0.383 local terms energy: -124.427903 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -510.878486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.878486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.150444 (E_RNA) where: Base-Base interactions energy: -379.602 where: short stacking energy: -133.092 Base-Backbone interact. energy: -0.655 local terms energy: -131.893601 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -39.924 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: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -618.015299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.015299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.026935 (E_RNA) where: Base-Base interactions energy: -450.825 where: short stacking energy: -173.185 Base-Backbone interact. energy: -0.000 local terms energy: -167.201143 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -598.360064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.360064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.597804 (E_RNA) where: Base-Base interactions energy: -439.790 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.000 local terms energy: -158.807475 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -49.205 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: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -596.143686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.143686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.245856 (E_RNA) where: Base-Base interactions energy: -433.086 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.240 local terms energy: -162.919100 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.690 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: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -590.462700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.462700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.709855 (E_RNA) where: Base-Base interactions energy: -433.150 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.004 local terms energy: -158.049184 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -546.180766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.180766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.649447 (E_RNA) where: Base-Base interactions energy: -399.422 where: short stacking energy: -145.982 Base-Backbone interact. energy: -0.834 local terms energy: -147.393728 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -526.214041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.214041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.915434 (E_RNA) where: Base-Base interactions energy: -384.535 where: short stacking energy: -146.237 Base-Backbone interact. energy: -0.416 local terms energy: -143.964067 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -531.959556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.959556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.553714 (E_RNA) where: Base-Base interactions energy: -394.140 where: short stacking energy: -139.930 Base-Backbone interact. energy: -0.550 local terms energy: -137.863078 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -522.647980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.647980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.427326 (E_RNA) where: Base-Base interactions energy: -381.248 where: short stacking energy: -138.108 Base-Backbone interact. energy: 0.184 local terms energy: -142.363721 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -42.762 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: 419 Temperature: 1.300000 Total energy: -488.166157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.166157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.859002 (E_RNA) where: Base-Base interactions energy: -355.832 where: short stacking energy: -122.271 Base-Backbone interact. energy: 1.813 local terms energy: -135.839862 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -36.314 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: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -482.078284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.078284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.392105 (E_RNA) where: Base-Base interactions energy: -359.068 where: short stacking energy: -130.689 Base-Backbone interact. energy: 5.113 local terms energy: -134.436936 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -602.581431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.581431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.935602 (E_RNA) where: Base-Base interactions energy: -434.292 where: short stacking energy: -167.926 Base-Backbone interact. energy: -0.001 local terms energy: -168.642680 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -50.138 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: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -603.209206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.209206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.427440 (E_RNA) where: Base-Base interactions energy: -446.601 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.001 local terms energy: -158.900982 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -597.953588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.953588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.304506 (E_RNA) where: Base-Base interactions energy: -433.705 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.002 local terms energy: -164.597947 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -51.544 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: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -601.238802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.238802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.597116 (E_RNA) where: Base-Base interactions energy: -438.585 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.042 local terms energy: -162.969470 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -51.067 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: 420 Temperature: 1.100000 Total energy: -529.171568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.171568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.906457 (E_RNA) where: Base-Base interactions energy: -393.789 where: short stacking energy: -143.646 Base-Backbone interact. energy: -0.030 local terms energy: -136.087893 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -37.625 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: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -527.593395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.593395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.246878 (E_RNA) where: Base-Base interactions energy: -376.375 where: short stacking energy: -131.219 Base-Backbone interact. energy: -0.618 local terms energy: -151.253633 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -39.619 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: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -534.368723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.368723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.461021 (E_RNA) where: Base-Base interactions energy: -400.762 where: short stacking energy: -142.883 Base-Backbone interact. energy: 2.544 local terms energy: -137.243067 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -525.800672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.800672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.313517 (E_RNA) where: Base-Base interactions energy: -393.027 where: short stacking energy: -142.104 Base-Backbone interact. energy: 0.197 local terms energy: -133.483435 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -39.474 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: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -492.708397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.708397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.706202 (E_RNA) where: Base-Base interactions energy: -361.521 where: short stacking energy: -129.720 Base-Backbone interact. energy: 3.279 local terms energy: -139.504336 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -494.585955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.585955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.286223 (E_RNA) where: Base-Base interactions energy: -366.590 where: short stacking energy: -135.129 Base-Backbone interact. energy: 0.423 local terms energy: -129.119711 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -607.221046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.221046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.333008 (E_RNA) where: Base-Base interactions energy: -444.664 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.041 local terms energy: -163.121080 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -603.144315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.144315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.353263 (E_RNA) where: Base-Base interactions energy: -447.008 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.041 local terms energy: -159.503463 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.199 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -593.764421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.764421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.042177 (E_RNA) where: Base-Base interactions energy: -438.392 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.001 local terms energy: -155.649564 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -50.613 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: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -591.277653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.277653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.472862 (E_RNA) where: Base-Base interactions energy: -431.418 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.281 local terms energy: -159.774119 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -49.844 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: 421 Temperature: 1.100000 Total energy: -530.196274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.196274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.785370 (E_RNA) where: Base-Base interactions energy: -391.120 where: short stacking energy: -138.105 Base-Backbone interact. energy: -1.107 local terms energy: -140.559153 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 2.589 (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: 421 Temperature: 1.150000 Total energy: -530.646232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.646232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.024682 (E_RNA) where: Base-Base interactions energy: -387.080 where: short stacking energy: -144.685 Base-Backbone interact. energy: -2.096 local terms energy: -143.849034 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -529.802754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.802754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.477720 (E_RNA) where: Base-Base interactions energy: -397.336 where: short stacking energy: -145.214 Base-Backbone interact. energy: 0.979 local terms energy: -134.120206 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -529.809324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.809324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.650449 (E_RNA) where: Base-Base interactions energy: -397.579 where: short stacking energy: -148.437 Base-Backbone interact. energy: 3.691 local terms energy: -136.762890 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -490.232441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.232441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.052095 (E_RNA) where: Base-Base interactions energy: -368.095 where: short stacking energy: -132.434 Base-Backbone interact. energy: 0.412 local terms energy: -124.200872 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -475.958354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.958354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.284610 (E_RNA) where: Base-Base interactions energy: -346.911 where: short stacking energy: -125.166 Base-Backbone interact. energy: 0.933 local terms energy: -132.306702 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 2.326 (S_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: 422 Temperature: 0.900000 Total energy: -605.622029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.622029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.776657 (E_RNA) where: Base-Base interactions energy: -443.489 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.002 local terms energy: -162.629735 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -603.344208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.344208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.449780 (E_RNA) where: Base-Base interactions energy: -438.652 where: short stacking energy: -165.017 Base-Backbone interact. energy: 0.017 local terms energy: -165.191150 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -602.386560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.386560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.854356 (E_RNA) where: Base-Base interactions energy: -437.166 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.002 local terms energy: -165.686824 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -589.615997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.615997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.995112 (E_RNA) where: Base-Base interactions energy: -432.193 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.000 local terms energy: -157.801338 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -50.904 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: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -542.056758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.056758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.112791 (E_RNA) where: Base-Base interactions energy: -401.830 where: short stacking energy: -145.856 Base-Backbone interact. energy: 0.268 local terms energy: -142.550029 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 2.056 (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: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -536.792901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.792901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.719897 (E_RNA) where: Base-Base interactions energy: -401.162 where: short stacking energy: -148.188 Base-Backbone interact. energy: -1.552 local terms energy: -135.005885 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -39.594 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: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -537.574029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.574029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.582616 (E_RNA) where: Base-Base interactions energy: -398.419 where: short stacking energy: -143.076 Base-Backbone interact. energy: -0.269 local terms energy: -139.894576 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -538.134798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.134798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.194481 (E_RNA) where: Base-Base interactions energy: -402.424 where: short stacking energy: -146.747 Base-Backbone interact. energy: 6.350 local terms energy: -143.120485 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -41.792 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: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -515.094729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.094729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.483098 (E_RNA) where: Base-Base interactions energy: -372.873 where: short stacking energy: -137.592 Base-Backbone interact. energy: 3.968 local terms energy: -147.577405 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -480.972940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.972940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.871692 (E_RNA) where: Base-Base interactions energy: -367.017 where: short stacking energy: -136.186 Base-Backbone interact. energy: -0.053 local terms energy: -114.800959 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -38.922 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: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -611.692783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.692783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.863893 (E_RNA) where: Base-Base interactions energy: -444.807 where: short stacking energy: -173.353 Base-Backbone interact. energy: -0.002 local terms energy: -167.831989 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -603.051087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.051087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.440797 (E_RNA) where: Base-Base interactions energy: -437.862 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.216 local terms energy: -165.626825 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -600.153350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.153350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.246076 (E_RNA) where: Base-Base interactions energy: -434.222 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.001 local terms energy: -166.045757 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -596.855203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.855203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.158859 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.289 local terms energy: -164.031944 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -527.218487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.218487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.617201 (E_RNA) where: Base-Base interactions energy: -391.816 where: short stacking energy: -134.980 Base-Backbone interact. energy: -1.155 local terms energy: -134.646013 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -537.582820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.582820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.248015 (E_RNA) where: Base-Base interactions energy: -393.604 where: short stacking energy: -140.711 Base-Backbone interact. energy: -0.573 local terms energy: -145.071060 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 1.665 (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: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -525.554970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.554970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.836590 (E_RNA) where: Base-Base interactions energy: -389.545 where: short stacking energy: -145.296 Base-Backbone interact. energy: -2.260 local terms energy: -136.031126 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -513.607084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.607084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.135137 (E_RNA) where: Base-Base interactions energy: -381.212 where: short stacking energy: -134.127 Base-Backbone interact. energy: -1.759 local terms energy: -133.163956 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -492.758463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.758463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.437675 (E_RNA) where: Base-Base interactions energy: -372.039 where: short stacking energy: -131.592 Base-Backbone interact. energy: -0.804 local terms energy: -121.594456 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -35.339 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: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -476.949710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.949710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.238702 (E_RNA) where: Base-Base interactions energy: -353.188 where: short stacking energy: -123.428 Base-Backbone interact. energy: 0.793 local terms energy: -126.842974 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -614.201153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.201153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.302658 (E_RNA) where: Base-Base interactions energy: -451.899 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.122 local terms energy: -162.409676 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -599.922604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.922604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.242796 (E_RNA) where: Base-Base interactions energy: -435.548 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.042 local terms energy: -164.652278 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -605.979216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.979216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.099325 (E_RNA) where: Base-Base interactions energy: -446.138 where: short stacking energy: -172.687 Base-Backbone interact. energy: -0.001 local terms energy: -159.960513 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -49.236 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: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -584.593743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.593743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.819667 (E_RNA) where: Base-Base interactions energy: -423.678 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.282 local terms energy: -160.860039 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -538.494922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.494922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.084656 (E_RNA) where: Base-Base interactions energy: -406.761 where: short stacking energy: -148.210 Base-Backbone interact. energy: -0.086 local terms energy: -132.238088 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -524.268336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.268336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.381311 (E_RNA) where: Base-Base interactions energy: -398.412 where: short stacking energy: -144.979 Base-Backbone interact. energy: -2.720 local terms energy: -125.249541 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -529.308483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.308483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.105728 (E_RNA) where: Base-Base interactions energy: -399.235 where: short stacking energy: -147.293 Base-Backbone interact. energy: 0.049 local terms energy: -130.919814 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -520.541492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.541492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.108368 (E_RNA) where: Base-Base interactions energy: -388.665 where: short stacking energy: -139.876 Base-Backbone interact. energy: -2.880 local terms energy: -129.564112 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -521.825927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.825927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.221310 (E_RNA) where: Base-Base interactions energy: -387.360 where: short stacking energy: -147.307 Base-Backbone interact. energy: -0.412 local terms energy: -135.449132 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -501.299115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.299115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.291068 (E_RNA) where: Base-Base interactions energy: -384.736 where: short stacking energy: -137.183 Base-Backbone interact. energy: -0.329 local terms energy: -117.225865 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -611.040641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.040641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.340385 (E_RNA) where: Base-Base interactions energy: -447.129 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.214 local terms energy: -163.997615 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -603.920418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.920418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.163491 (E_RNA) where: Base-Base interactions energy: -435.973 where: short stacking energy: -169.374 Base-Backbone interact. energy: -0.239 local terms energy: -167.951196 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -52.943 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -599.501999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.501999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.658030 (E_RNA) where: Base-Base interactions energy: -448.263 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.002 local terms energy: -151.393920 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -50.191 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: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -593.644450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.644450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.919014 (E_RNA) where: Base-Base interactions energy: -430.867 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.002 local terms energy: -163.049936 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -526.110965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.110965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.348411 (E_RNA) where: Base-Base interactions energy: -399.492 where: short stacking energy: -149.045 Base-Backbone interact. energy: 0.518 local terms energy: -128.373866 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -38.297 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: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -555.664542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.664542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.232347 (E_RNA) where: Base-Base interactions energy: -405.029 where: short stacking energy: -149.845 Base-Backbone interact. energy: -0.487 local terms energy: -150.716044 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -521.854901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.854901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.227741 (E_RNA) where: Base-Base interactions energy: -391.485 where: short stacking energy: -144.860 Base-Backbone interact. energy: -0.823 local terms energy: -130.919601 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -508.337042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.337042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.425001 (E_RNA) where: Base-Base interactions energy: -369.021 where: short stacking energy: -136.366 Base-Backbone interact. energy: 2.201 local terms energy: -143.604719 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -495.760713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.760713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.989063 (E_RNA) where: Base-Base interactions energy: -387.216 where: short stacking energy: -133.025 Base-Backbone interact. energy: 1.385 local terms energy: -110.158181 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -506.791249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.791249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.535017 (E_RNA) where: Base-Base interactions energy: -387.617 where: short stacking energy: -137.526 Base-Backbone interact. energy: 0.845 local terms energy: -120.763419 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -36.797 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: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -614.122817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.122817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.271977 (E_RNA) where: Base-Base interactions energy: -449.133 where: short stacking energy: -167.587 Base-Backbone interact. energy: -0.000 local terms energy: -165.138386 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -51.792 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: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -606.969772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.969772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.180164 (E_RNA) where: Base-Base interactions energy: -442.402 where: short stacking energy: -169.669 Base-Backbone interact. energy: -0.160 local terms energy: -164.618134 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -51.522 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: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -597.026306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.026306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.127555 (E_RNA) where: Base-Base interactions energy: -435.530 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.002 local terms energy: -161.595649 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -588.744788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.744788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.354498 (E_RNA) where: Base-Base interactions energy: -426.174 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.002 local terms energy: -163.178193 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -545.647442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.647442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.333795 (E_RNA) where: Base-Base interactions energy: -403.062 where: short stacking energy: -144.720 Base-Backbone interact. energy: -1.126 local terms energy: -142.145419 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -42.994 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: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -521.911914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.911914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.988394 (E_RNA) where: Base-Base interactions energy: -393.221 where: short stacking energy: -141.064 Base-Backbone interact. energy: 0.123 local terms energy: -129.890311 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -513.522951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.522951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.970718 (E_RNA) where: Base-Base interactions energy: -384.567 where: short stacking energy: -145.079 Base-Backbone interact. energy: -0.571 local terms energy: -129.832352 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -508.406952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.406952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.320871 (E_RNA) where: Base-Base interactions energy: -382.501 where: short stacking energy: -140.232 Base-Backbone interact. energy: 4.957 local terms energy: -131.776695 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -524.021073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.021073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.389159 (E_RNA) where: Base-Base interactions energy: -389.960 where: short stacking energy: -136.505 Base-Backbone interact. energy: -0.945 local terms energy: -133.485064 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -496.066206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.066206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.908605 (E_RNA) where: Base-Base interactions energy: -373.877 where: short stacking energy: -132.554 Base-Backbone interact. energy: 0.693 local terms energy: -125.725251 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -613.941868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.941868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.070416 (E_RNA) where: Base-Base interactions energy: -444.672 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.000 local terms energy: -169.398153 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -48.260 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: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -598.262793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.262793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.272053 (E_RNA) where: Base-Base interactions energy: -438.213 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.006 local terms energy: -160.187767 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -602.810831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.810831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.122985 (E_RNA) where: Base-Base interactions energy: -443.714 where: short stacking energy: -171.049 Base-Backbone interact. energy: -0.001 local terms energy: -159.408651 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -47.802 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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -589.897291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.897291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.113262 (E_RNA) where: Base-Base interactions energy: -441.064 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.001 local terms energy: -149.048687 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -50.476 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: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -543.264516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.264516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.990475 (E_RNA) where: Base-Base interactions energy: -406.962 where: short stacking energy: -144.103 Base-Backbone interact. energy: -0.872 local terms energy: -136.155864 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -512.522074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.522074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.708024 (E_RNA) where: Base-Base interactions energy: -373.264 where: short stacking energy: -133.414 Base-Backbone interact. energy: -0.170 local terms energy: -140.273261 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -518.819249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.819249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.952295 (E_RNA) where: Base-Base interactions energy: -383.533 where: short stacking energy: -141.697 Base-Backbone interact. energy: -0.441 local terms energy: -135.977652 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -509.157422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.157422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.762407 (E_RNA) where: Base-Base interactions energy: -366.983 where: short stacking energy: -140.362 Base-Backbone interact. energy: -1.032 local terms energy: -143.154821 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -507.652980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.652980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.028605 (E_RNA) where: Base-Base interactions energy: -400.306 where: short stacking energy: -139.411 Base-Backbone interact. energy: -0.130 local terms energy: -107.592034 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -38.853 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: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -482.340529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.340529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.001883 (E_RNA) where: Base-Base interactions energy: -350.379 where: short stacking energy: -126.379 Base-Backbone interact. energy: -0.484 local terms energy: -136.139521 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -604.021541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.021541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.264517 (E_RNA) where: Base-Base interactions energy: -441.681 where: short stacking energy: -171.345 Base-Backbone interact. energy: -0.042 local terms energy: -162.963610 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -607.598761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.598761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.099009 (E_RNA) where: Base-Base interactions energy: -446.670 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.000 local terms energy: -161.429184 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -50.485 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: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -600.810722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.810722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.067667 (E_RNA) where: Base-Base interactions energy: -438.766 where: short stacking energy: -173.860 Base-Backbone interact. energy: -0.001 local terms energy: -162.300501 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -49.149 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: 428 Temperature: 1.050000 Total energy: -591.365493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.365493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.443770 (E_RNA) where: Base-Base interactions energy: -433.525 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.000 local terms energy: -158.368541 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -546.439405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.439405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.997550 (E_RNA) where: Base-Base interactions energy: -405.486 where: short stacking energy: -145.121 Base-Backbone interact. energy: -2.313 local terms energy: -139.203211 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -525.948706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.948706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.523644 (E_RNA) where: Base-Base interactions energy: -399.775 where: short stacking energy: -146.546 Base-Backbone interact. energy: -0.394 local terms energy: -126.354686 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -37.997 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: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -513.609479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.609479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.813612 (E_RNA) where: Base-Base interactions energy: -375.725 where: short stacking energy: -142.152 Base-Backbone interact. energy: -0.126 local terms energy: -140.113087 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -518.337265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.337265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.167384 (E_RNA) where: Base-Base interactions energy: -380.758 where: short stacking energy: -136.076 Base-Backbone interact. energy: -0.520 local terms energy: -138.889293 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -481.293684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.293684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.432987 (E_RNA) where: Base-Base interactions energy: -354.057 where: short stacking energy: -126.553 Base-Backbone interact. energy: -0.564 local terms energy: -127.811623 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -36.906 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: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -496.269536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.269536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.281202 (E_RNA) where: Base-Base interactions energy: -368.258 where: short stacking energy: -130.732 Base-Backbone interact. energy: -0.145 local terms energy: -128.877702 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -608.109575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.109575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.220894 (E_RNA) where: Base-Base interactions energy: -441.913 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.001 local terms energy: -168.519068 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -606.602784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.602784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.730083 (E_RNA) where: Base-Base interactions energy: -440.686 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.574 local terms energy: -165.469583 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -51.407 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: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -603.175917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.175917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.353810 (E_RNA) where: Base-Base interactions energy: -436.738 where: short stacking energy: -170.861 Base-Backbone interact. energy: -0.048 local terms energy: -166.567695 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -52.853 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: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -585.537505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.537505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.091120 (E_RNA) where: Base-Base interactions energy: -425.072 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.001 local terms energy: -163.176623 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -551.146671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.146671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.906421 (E_RNA) where: Base-Base interactions energy: -403.205 where: short stacking energy: -147.379 Base-Backbone interact. energy: -0.896 local terms energy: -147.805738 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -517.021397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.021397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.780284 (E_RNA) where: Base-Base interactions energy: -382.925 where: short stacking energy: -142.716 Base-Backbone interact. energy: 2.442 local terms energy: -137.589091 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -510.940864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.940864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.634382 (E_RNA) where: Base-Base interactions energy: -368.466 where: short stacking energy: -138.137 Base-Backbone interact. energy: -0.735 local terms energy: -142.433219 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -520.689065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.689065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.211978 (E_RNA) where: Base-Base interactions energy: -389.383 where: short stacking energy: -136.774 Base-Backbone interact. energy: -0.127 local terms energy: -131.702512 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -37.333 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: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -486.995162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.995162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.789869 (E_RNA) where: Base-Base interactions energy: -360.858 where: short stacking energy: -129.248 Base-Backbone interact. energy: -0.502 local terms energy: -126.429862 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -487.748453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.748453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.947516 (E_RNA) where: Base-Base interactions energy: -364.619 where: short stacking energy: -131.818 Base-Backbone interact. energy: -1.836 local terms energy: -122.492064 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -607.517288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.517288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.884016 (E_RNA) where: Base-Base interactions energy: -447.792 where: short stacking energy: -172.909 Base-Backbone interact. energy: -0.042 local terms energy: -161.874115 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.824 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -610.825258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.825258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.977647 (E_RNA) where: Base-Base interactions energy: -446.925 where: short stacking energy: -170.077 Base-Backbone interact. energy: -0.002 local terms energy: -164.050887 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -597.358333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.358333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.093272 (E_RNA) where: Base-Base interactions energy: -435.629 where: short stacking energy: -174.804 Base-Backbone interact. energy: -0.001 local terms energy: -162.588107 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.735 (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: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -601.959679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.959679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.295308 (E_RNA) where: Base-Base interactions energy: -434.344 where: short stacking energy: -171.406 Base-Backbone interact. energy: -0.122 local terms energy: -167.829609 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -50.574 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: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -544.570495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.570495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.505125 (E_RNA) where: Base-Base interactions energy: -407.813 where: short stacking energy: -147.922 Base-Backbone interact. energy: -1.126 local terms energy: -136.565811 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -39.752 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: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -521.842815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.842815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.583877 (E_RNA) where: Base-Base interactions energy: -374.722 where: short stacking energy: -137.993 Base-Backbone interact. energy: -1.232 local terms energy: -146.949608 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -534.051391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.051391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.733091 (E_RNA) where: Base-Base interactions energy: -401.297 where: short stacking energy: -147.209 Base-Backbone interact. energy: 1.153 local terms energy: -134.589628 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -39.192 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: 430 Temperature: 1.250000 Total energy: -501.031688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.031688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.634457 (E_RNA) where: Base-Base interactions energy: -377.709 where: short stacking energy: -133.890 Base-Backbone interact. energy: 5.788 local terms energy: -129.713542 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -40.653 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: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -498.273819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.273819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.676276 (E_RNA) where: Base-Base interactions energy: -377.337 where: short stacking energy: -130.438 Base-Backbone interact. energy: -0.631 local terms energy: -121.708353 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -487.719075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.719075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.566126 (E_RNA) where: Base-Base interactions energy: -363.947 where: short stacking energy: -140.014 Base-Backbone interact. energy: 1.805 local terms energy: -129.423788 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -606.836116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.836116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.929370 (E_RNA) where: Base-Base interactions energy: -442.408 where: short stacking energy: -173.695 Base-Backbone interact. energy: -0.241 local terms energy: -164.280506 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -50.308 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: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -610.579193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.579193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.747509 (E_RNA) where: Base-Base interactions energy: -440.178 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.001 local terms energy: -171.370859 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -604.064249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.064249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.698171 (E_RNA) where: Base-Base interactions energy: -437.303 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.014 local terms energy: -167.381694 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -51.151 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: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -595.329940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.329940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.776433 (E_RNA) where: Base-Base interactions energy: -430.080 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.000 local terms energy: -165.695952 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -52.118 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: 431 Temperature: 1.100000 Total energy: -537.906812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.906812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.293918 (E_RNA) where: Base-Base interactions energy: -397.920 where: short stacking energy: -144.097 Base-Backbone interact. energy: -0.342 local terms energy: -140.032252 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -539.258264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.258264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.401119 (E_RNA) where: Base-Base interactions energy: -399.244 where: short stacking energy: -139.561 Base-Backbone interact. energy: 1.894 local terms energy: -143.050617 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -508.178129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.178129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.174817 (E_RNA) where: Base-Base interactions energy: -377.457 where: short stacking energy: -132.522 Base-Backbone interact. energy: 0.859 local terms energy: -132.576852 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -516.379422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.379422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.933719 (E_RNA) where: Base-Base interactions energy: -376.765 where: short stacking energy: -143.929 Base-Backbone interact. energy: 5.061 local terms energy: -146.229788 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 1.554 (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: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -514.797672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.797672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.483270 (E_RNA) where: Base-Base interactions energy: -389.438 where: short stacking energy: -141.269 Base-Backbone interact. energy: -1.476 local terms energy: -124.568834 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -486.743765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.743765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.033390 (E_RNA) where: Base-Base interactions energy: -361.747 where: short stacking energy: -137.139 Base-Backbone interact. energy: 1.798 local terms energy: -129.084373 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -606.919250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.919250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.083467 (E_RNA) where: Base-Base interactions energy: -442.994 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.004 local terms energy: -164.085524 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -47.792 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: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -606.306988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.306988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.660335 (E_RNA) where: Base-Base interactions energy: -440.206 where: short stacking energy: -167.911 Base-Backbone interact. energy: -0.001 local terms energy: -167.522990 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -596.131705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.131705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.420894 (E_RNA) where: Base-Base interactions energy: -431.036 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.042 local terms energy: -165.342789 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -591.149803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.149803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.475369 (E_RNA) where: Base-Base interactions energy: -439.899 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.413 local terms energy: -151.163171 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -552.916483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.916483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.139389 (E_RNA) where: Base-Base interactions energy: -404.322 where: short stacking energy: -147.302 Base-Backbone interact. energy: -0.121 local terms energy: -148.696020 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -542.168685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.168685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.061913 (E_RNA) where: Base-Base interactions energy: -402.051 where: short stacking energy: -148.995 Base-Backbone interact. energy: 2.322 local terms energy: -143.333134 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -514.771331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.771331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.698938 (E_RNA) where: Base-Base interactions energy: -385.262 where: short stacking energy: -145.616 Base-Backbone interact. energy: -0.191 local terms energy: -131.246257 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -500.692920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.692920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.217612 (E_RNA) where: Base-Base interactions energy: -365.249 where: short stacking energy: -130.401 Base-Backbone interact. energy: 0.769 local terms energy: -138.737525 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -495.846111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.846111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.250714 (E_RNA) where: Base-Base interactions energy: -361.290 where: short stacking energy: -128.241 Base-Backbone interact. energy: 1.028 local terms energy: -138.989514 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -504.665198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.665198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.968839 (E_RNA) where: Base-Base interactions energy: -385.358 where: short stacking energy: -141.258 Base-Backbone interact. energy: -2.253 local terms energy: -119.357800 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -615.523080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.523080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.847506 (E_RNA) where: Base-Base interactions energy: -443.805 where: short stacking energy: -168.081 Base-Backbone interact. energy: -0.001 local terms energy: -172.040685 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -605.384866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.384866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.675799 (E_RNA) where: Base-Base interactions energy: -432.403 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.000 local terms energy: -173.272700 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -52.595 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: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -596.613387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.613387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.676979 (E_RNA) where: Base-Base interactions energy: -433.833 where: short stacking energy: -164.959 Base-Backbone interact. energy: 0.503 local terms energy: -163.347673 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -603.617096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.617096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.747026 (E_RNA) where: Base-Base interactions energy: -428.700 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.002 local terms energy: -175.045178 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -561.283371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.283371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.798227 (E_RNA) where: Base-Base interactions energy: -415.136 where: short stacking energy: -151.555 Base-Backbone interact. energy: -0.670 local terms energy: -145.992060 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -544.034649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.034649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.005237 (E_RNA) where: Base-Base interactions energy: -401.839 where: short stacking energy: -142.592 Base-Backbone interact. energy: 1.528 local terms energy: -144.694438 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -41.357 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: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -517.204291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.204291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.671680 (E_RNA) where: Base-Base interactions energy: -384.915 where: short stacking energy: -138.329 Base-Backbone interact. energy: -0.902 local terms energy: -132.854789 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -517.870093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.870093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.309277 (E_RNA) where: Base-Base interactions energy: -389.223 where: short stacking energy: -139.704 Base-Backbone interact. energy: -0.691 local terms energy: -128.395777 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -493.701916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.701916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.131037 (E_RNA) where: Base-Base interactions energy: -363.312 where: short stacking energy: -130.850 Base-Backbone interact. energy: 0.546 local terms energy: -132.364892 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -495.808747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.808747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.805216 (E_RNA) where: Base-Base interactions energy: -370.716 where: short stacking energy: -134.134 Base-Backbone interact. energy: -0.563 local terms energy: -130.526072 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -607.652390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.652390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.717403 (E_RNA) where: Base-Base interactions energy: -455.500 where: short stacking energy: -174.901 Base-Backbone interact. energy: -0.002 local terms energy: -152.215779 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -50.566 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: 434 Temperature: 0.950000 Total energy: -604.367929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.367929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.503204 (E_RNA) where: Base-Base interactions energy: -436.369 where: short stacking energy: -165.107 Base-Backbone interact. energy: -0.211 local terms energy: -167.923165 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -48.695 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: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -604.314012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.314012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.556728 (E_RNA) where: Base-Base interactions energy: -440.433 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.042 local terms energy: -164.081654 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -583.187482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.187482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.424376 (E_RNA) where: Base-Base interactions energy: -434.203 where: short stacking energy: -169.274 Base-Backbone interact. energy: -0.002 local terms energy: -149.220037 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -47.905 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: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -561.783563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.783563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.379158 (E_RNA) where: Base-Base interactions energy: -409.943 where: short stacking energy: -153.507 Base-Backbone interact. energy: -1.673 local terms energy: -150.762820 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -41.157 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: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -535.481207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.481207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.407553 (E_RNA) where: Base-Base interactions energy: -402.829 where: short stacking energy: -147.666 Base-Backbone interact. energy: -0.262 local terms energy: -133.316510 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -43.038 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -523.980125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.980125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.171998 (E_RNA) where: Base-Base interactions energy: -388.522 where: short stacking energy: -143.231 Base-Backbone interact. energy: 0.877 local terms energy: -137.527281 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -41.140 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: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -528.069164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.069164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.295082 (E_RNA) where: Base-Base interactions energy: -379.819 where: short stacking energy: -141.895 Base-Backbone interact. energy: -0.235 local terms energy: -148.240949 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -479.239456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.239456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.210563 (E_RNA) where: Base-Base interactions energy: -364.252 where: short stacking energy: -132.780 Base-Backbone interact. energy: 8.152 local terms energy: -126.110611 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 2.971 (S_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: 434 Temperature: 1.350000 Total energy: -495.865561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.865561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.607865 (E_RNA) where: Base-Base interactions energy: -386.270 where: short stacking energy: -137.875 Base-Backbone interact. energy: -0.124 local terms energy: -111.213894 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -613.929209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.929209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.027396 (E_RNA) where: Base-Base interactions energy: -445.292 where: short stacking energy: -167.645 Base-Backbone interact. energy: -0.002 local terms energy: -168.733757 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -599.539265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.539265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.758726 (E_RNA) where: Base-Base interactions energy: -439.878 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.041 local terms energy: -159.839477 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -590.949779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.949779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.355961 (E_RNA) where: Base-Base interactions energy: -431.614 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.004 local terms energy: -159.738894 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -593.465682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.465682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.595551 (E_RNA) where: Base-Base interactions energy: -440.296 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.003 local terms energy: -153.468054 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -556.132430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.132430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.541703 (E_RNA) where: Base-Base interactions energy: -416.784 where: short stacking energy: -150.817 Base-Backbone interact. energy: -0.284 local terms energy: -139.473898 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -39.737 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: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -538.620207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.620207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.058661 (E_RNA) where: Base-Base interactions energy: -403.282 where: short stacking energy: -149.099 Base-Backbone interact. energy: -0.486 local terms energy: -135.290963 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -525.827718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.827718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.521504 (E_RNA) where: Base-Base interactions energy: -386.355 where: short stacking energy: -138.206 Base-Backbone interact. energy: 0.175 local terms energy: -140.341588 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -512.785537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.785537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.915966 (E_RNA) where: Base-Base interactions energy: -378.146 where: short stacking energy: -132.169 Base-Backbone interact. energy: -0.666 local terms energy: -135.104680 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -492.852123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.852123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.671878 (E_RNA) where: Base-Base interactions energy: -376.613 where: short stacking energy: -126.057 Base-Backbone interact. energy: 1.448 local terms energy: -118.506892 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -33.365 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -493.311378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.311378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.120254 (E_RNA) where: Base-Base interactions energy: -367.490 where: short stacking energy: -139.307 Base-Backbone interact. energy: 0.906 local terms energy: -129.624717 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -605.078326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.078326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.643986 (E_RNA) where: Base-Base interactions energy: -448.254 where: short stacking energy: -172.859 Base-Backbone interact. energy: -0.001 local terms energy: -157.389378 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -611.347513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.347513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.505705 (E_RNA) where: Base-Base interactions energy: -446.542 where: short stacking energy: -171.640 Base-Backbone interact. energy: -0.156 local terms energy: -164.807909 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -51.576 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: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -590.632414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.632414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.835124 (E_RNA) where: Base-Base interactions energy: -431.445 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.002 local terms energy: -159.582245 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.203 (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: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -582.232476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.232476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.471351 (E_RNA) where: Base-Base interactions energy: -428.294 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.002 local terms energy: -154.175956 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -48.362 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: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -552.542548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.542548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.136682 (E_RNA) where: Base-Base interactions energy: -408.796 where: short stacking energy: -147.902 Base-Backbone interact. energy: -0.527 local terms energy: -143.813616 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -547.165712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.165712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.773602 (E_RNA) where: Base-Base interactions energy: -411.985 where: short stacking energy: -147.160 Base-Backbone interact. energy: -1.408 local terms energy: -135.381204 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -521.886608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.886608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.629978 (E_RNA) where: Base-Base interactions energy: -379.358 where: short stacking energy: -142.277 Base-Backbone interact. energy: 1.452 local terms energy: -145.723662 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -508.108300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.108300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.716947 (E_RNA) where: Base-Base interactions energy: -392.928 where: short stacking energy: -140.460 Base-Backbone interact. energy: -0.821 local terms energy: -114.967411 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -34.863 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: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -494.127567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.127567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.778574 (E_RNA) where: Base-Base interactions energy: -387.382 where: short stacking energy: -139.989 Base-Backbone interact. energy: -0.435 local terms energy: -110.961298 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 4.651 (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: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -491.536428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.536428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.156456 (E_RNA) where: Base-Base interactions energy: -368.918 where: short stacking energy: -126.130 Base-Backbone interact. energy: -0.450 local terms energy: -123.964138 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -606.792525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.792525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.923564 (E_RNA) where: Base-Base interactions energy: -442.275 where: short stacking energy: -172.303 Base-Backbone interact. energy: -0.053 local terms energy: -164.595721 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -609.056196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.056196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.187002 (E_RNA) where: Base-Base interactions energy: -443.752 where: short stacking energy: -169.353 Base-Backbone interact. energy: -0.001 local terms energy: -165.434867 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -600.750343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.750343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.974191 (E_RNA) where: Base-Base interactions energy: -438.249 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.001 local terms energy: -162.724540 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -585.717692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.717692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.047380 (E_RNA) where: Base-Base interactions energy: -434.731 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.001 local terms energy: -151.315227 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -46.923 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: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -546.392409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.392409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.750699 (E_RNA) where: Base-Base interactions energy: -398.942 where: short stacking energy: -147.289 Base-Backbone interact. energy: -0.800 local terms energy: -147.008302 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -40.191 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: 437 Temperature: 1.150000 Total energy: -542.822318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.822318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.143471 (E_RNA) where: Base-Base interactions energy: -401.467 where: short stacking energy: -150.372 Base-Backbone interact. energy: 0.860 local terms energy: -142.535986 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -529.793048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.793048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.085988 (E_RNA) where: Base-Base interactions energy: -386.435 where: short stacking energy: -143.715 Base-Backbone interact. energy: 0.518 local terms energy: -144.169038 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -502.911400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.911400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.980939 (E_RNA) where: Base-Base interactions energy: -376.085 where: short stacking energy: -129.403 Base-Backbone interact. energy: -0.726 local terms energy: -127.169727 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -485.645349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.645349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.658490 (E_RNA) where: Base-Base interactions energy: -364.330 where: short stacking energy: -134.410 Base-Backbone interact. energy: -0.789 local terms energy: -124.539842 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -498.516407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.516407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.326120 (E_RNA) where: Base-Base interactions energy: -358.723 where: short stacking energy: -133.144 Base-Backbone interact. energy: -0.513 local terms energy: -140.090127 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -36.918 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: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -619.864974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.864974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.039039 (E_RNA) where: Base-Base interactions energy: -453.925 where: short stacking energy: -172.917 Base-Backbone interact. energy: -0.002 local terms energy: -166.112619 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -592.403390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.403390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.923934 (E_RNA) where: Base-Base interactions energy: -431.583 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.295 local terms energy: -161.045717 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -49.443 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: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -596.826358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.826358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.174246 (E_RNA) where: Base-Base interactions energy: -438.497 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.009 local terms energy: -158.725556 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -578.516113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.516113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.713513 (E_RNA) where: Base-Base interactions energy: -422.566 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.001 local terms energy: -156.146897 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -550.787688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.787688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.899439 (E_RNA) where: Base-Base interactions energy: -404.001 where: short stacking energy: -149.800 Base-Backbone interact. energy: 1.079 local terms energy: -148.977854 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -42.902 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -541.790928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.790928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.844702 (E_RNA) where: Base-Base interactions energy: -400.492 where: short stacking energy: -142.667 Base-Backbone interact. energy: 0.652 local terms energy: -143.003881 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -39.413 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: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -521.421873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.421873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.186906 (E_RNA) where: Base-Base interactions energy: -380.048 where: short stacking energy: -142.956 Base-Backbone interact. energy: -1.068 local terms energy: -141.070907 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -38.417 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: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -501.018307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.018307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.623803 (E_RNA) where: Base-Base interactions energy: -374.840 where: short stacking energy: -135.099 Base-Backbone interact. energy: 0.705 local terms energy: -127.489341 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -35.754 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: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -489.043940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.043940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.737554 (E_RNA) where: Base-Base interactions energy: -365.505 where: short stacking energy: -128.120 Base-Backbone interact. energy: 1.139 local terms energy: -127.371932 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -475.133299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.133299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.555336 (E_RNA) where: Base-Base interactions energy: -359.467 where: short stacking energy: -134.679 Base-Backbone interact. energy: -0.402 local terms energy: -117.686720 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -606.043066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.043066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.286987 (E_RNA) where: Base-Base interactions energy: -445.898 where: short stacking energy: -171.683 Base-Backbone interact. energy: -0.490 local terms energy: -159.899382 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -50.478 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: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -595.538947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.538947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.106196 (E_RNA) where: Base-Base interactions energy: -432.615 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.001 local terms energy: -163.490849 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -601.294699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.294699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.664835 (E_RNA) where: Base-Base interactions energy: -446.061 where: short stacking energy: -171.676 Base-Backbone interact. energy: -0.123 local terms energy: -155.480922 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -579.031377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.031377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.542867 (E_RNA) where: Base-Base interactions energy: -429.692 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.002 local terms energy: -149.849407 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -47.316 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: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -550.201085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.201085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.847946 (E_RNA) where: Base-Base interactions energy: -404.275 where: short stacking energy: -143.999 Base-Backbone interact. energy: -0.557 local terms energy: -146.015410 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -41.512 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: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -535.326717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.326717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.841442 (E_RNA) where: Base-Base interactions energy: -387.555 where: short stacking energy: -139.765 Base-Backbone interact. energy: -0.654 local terms energy: -147.632432 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -529.922295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.922295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.866498 (E_RNA) where: Base-Base interactions energy: -389.519 where: short stacking energy: -136.336 Base-Backbone interact. energy: -0.702 local terms energy: -140.644962 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -506.907967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.907967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.290512 (E_RNA) where: Base-Base interactions energy: -376.242 where: short stacking energy: -143.048 Base-Backbone interact. energy: 0.580 local terms energy: -136.629033 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -498.897786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.897786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.938290 (E_RNA) where: Base-Base interactions energy: -369.604 where: short stacking energy: -135.034 Base-Backbone interact. energy: 0.146 local terms energy: -133.480502 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -480.076296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.076296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.025764 (E_RNA) where: Base-Base interactions energy: -362.994 where: short stacking energy: -130.927 Base-Backbone interact. energy: -0.789 local terms energy: -117.243085 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -607.828978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.828978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.251878 (E_RNA) where: Base-Base interactions energy: -439.233 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.280 local terms energy: -168.738279 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -609.484292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.484292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.740628 (E_RNA) where: Base-Base interactions energy: -447.039 where: short stacking energy: -173.792 Base-Backbone interact. energy: -0.239 local terms energy: -162.462829 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -596.859631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.859631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.041715 (E_RNA) where: Base-Base interactions energy: -441.416 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.043 local terms energy: -155.582641 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -581.448532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.448532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.631066 (E_RNA) where: Base-Base interactions energy: -425.892 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.001 local terms energy: -155.737229 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -51.249 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: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -552.008881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.008881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.293069 (E_RNA) where: Base-Base interactions energy: -411.782 where: short stacking energy: -151.426 Base-Backbone interact. energy: 0.331 local terms energy: -140.841425 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -40.806 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: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -524.648349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.648349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.899788 (E_RNA) where: Base-Base interactions energy: -400.731 where: short stacking energy: -150.807 Base-Backbone interact. energy: -0.700 local terms energy: -124.468971 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -539.131888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.131888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.906494 (E_RNA) where: Base-Base interactions energy: -401.210 where: short stacking energy: -149.044 Base-Backbone interact. energy: 4.019 local terms energy: -142.715685 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -534.381003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.381003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.500376 (E_RNA) where: Base-Base interactions energy: -384.126 where: short stacking energy: -135.688 Base-Backbone interact. energy: 2.971 local terms energy: -154.346152 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -507.475919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.475919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.220479 (E_RNA) where: Base-Base interactions energy: -369.193 where: short stacking energy: -130.275 Base-Backbone interact. energy: -1.909 local terms energy: -138.119177 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -491.528939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.528939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.495652 (E_RNA) where: Base-Base interactions energy: -359.245 where: short stacking energy: -128.841 Base-Backbone interact. energy: -0.715 local terms energy: -137.535160 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -609.393018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.393018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.529501 (E_RNA) where: Base-Base interactions energy: -448.013 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.241 local terms energy: -161.275632 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -48.601 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: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -601.972766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.972766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.371111 (E_RNA) where: Base-Base interactions energy: -444.339 where: short stacking energy: -172.722 Base-Backbone interact. energy: -0.003 local terms energy: -158.028912 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -590.991145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.991145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.456493 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.003 local terms energy: -161.725666 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -50.070 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: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -592.814405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.814405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.001625 (E_RNA) where: Base-Base interactions energy: -433.110 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.239 local terms energy: -159.652426 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -550.753623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.753623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.264408 (E_RNA) where: Base-Base interactions energy: -415.949 where: short stacking energy: -148.889 Base-Backbone interact. energy: 0.022 local terms energy: -135.337774 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -525.545343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.545343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.444737 (E_RNA) where: Base-Base interactions energy: -398.104 where: short stacking energy: -141.457 Base-Backbone interact. energy: 0.703 local terms energy: -129.043215 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -38.572 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: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -504.291597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.291597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.411092 (E_RNA) where: Base-Base interactions energy: -375.762 where: short stacking energy: -137.234 Base-Backbone interact. energy: 3.690 local terms energy: -133.338284 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -514.753938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.753938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.773637 (E_RNA) where: Base-Base interactions energy: -387.478 where: short stacking energy: -144.110 Base-Backbone interact. energy: -0.929 local terms energy: -128.366576 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -40.163 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: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -498.935275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.935275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.031867 (E_RNA) where: Base-Base interactions energy: -373.451 where: short stacking energy: -138.268 Base-Backbone interact. energy: 1.113 local terms energy: -130.693082 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -449.141447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.141447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.545204 (E_RNA) where: Base-Base interactions energy: -341.040 where: short stacking energy: -117.488 Base-Backbone interact. energy: -0.009 local terms energy: -112.496278 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -607.082560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.082560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.336252 (E_RNA) where: Base-Base interactions energy: -447.756 where: short stacking energy: -171.914 Base-Backbone interact. energy: -0.001 local terms energy: -159.579511 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -599.751401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.751401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.912274 (E_RNA) where: Base-Base interactions energy: -445.181 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.212 local terms energy: -154.519101 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -46.764 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: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -589.015575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.015575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.354066 (E_RNA) where: Base-Base interactions energy: -435.185 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.031 local terms energy: -154.138606 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -48.788 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: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -587.505769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.505769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.770699 (E_RNA) where: Base-Base interactions energy: -433.246 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.005 local terms energy: -154.519480 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -554.237208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.237208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.819325 (E_RNA) where: Base-Base interactions energy: -412.466 where: short stacking energy: -155.358 Base-Backbone interact. energy: 0.268 local terms energy: -142.621222 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -40.828 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: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -529.335279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.335279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.960118 (E_RNA) where: Base-Base interactions energy: -376.004 where: short stacking energy: -138.118 Base-Backbone interact. energy: -0.845 local terms energy: -154.110938 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -512.577386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.577386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.289732 (E_RNA) where: Base-Base interactions energy: -388.543 where: short stacking energy: -140.777 Base-Backbone interact. energy: 1.406 local terms energy: -126.152117 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -40.125 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: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -498.138306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.138306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.920527 (E_RNA) where: Base-Base interactions energy: -378.140 where: short stacking energy: -135.186 Base-Backbone interact. energy: 5.721 local terms energy: -126.501877 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -32.920 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -481.851887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.851887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.119673 (E_RNA) where: Base-Base interactions energy: -368.923 where: short stacking energy: -136.256 Base-Backbone interact. energy: -0.214 local terms energy: -116.982302 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -493.776662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.776662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.998155 (E_RNA) where: Base-Base interactions energy: -374.734 where: short stacking energy: -133.843 Base-Backbone interact. energy: 1.485 local terms energy: -121.749306 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -36.955 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: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -609.163998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.163998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.466766 (E_RNA) where: Base-Base interactions energy: -443.801 where: short stacking energy: -173.007 Base-Backbone interact. energy: -0.005 local terms energy: -165.660442 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -605.321484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.321484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.425230 (E_RNA) where: Base-Base interactions energy: -439.635 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.000 local terms energy: -166.494010 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -588.644085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.644085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.853146 (E_RNA) where: Base-Base interactions energy: -441.596 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.002 local terms energy: -147.254813 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -588.146242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.146242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.162162 (E_RNA) where: Base-Base interactions energy: -435.681 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.169 local terms energy: -152.312243 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -45.319 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: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -555.834856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.834856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.817340 (E_RNA) where: Base-Base interactions energy: -410.257 where: short stacking energy: -151.511 Base-Backbone interact. energy: -1.008 local terms energy: -145.551641 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -536.473795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.473795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.141420 (E_RNA) where: Base-Base interactions energy: -397.946 where: short stacking energy: -140.137 Base-Backbone interact. energy: 0.134 local terms energy: -139.329608 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -506.914069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.914069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.045659 (E_RNA) where: Base-Base interactions energy: -378.037 where: short stacking energy: -136.230 Base-Backbone interact. energy: -0.255 local terms energy: -130.753936 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 2.132 (S_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: 443 Temperature: 1.250000 Total energy: -503.690264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.690264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.259190 (E_RNA) where: Base-Base interactions energy: -384.591 where: short stacking energy: -138.871 Base-Backbone interact. energy: 0.403 local terms energy: -120.070471 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -38.264 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: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -494.481743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.481743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.663231 (E_RNA) where: Base-Base interactions energy: -371.513 where: short stacking energy: -138.256 Base-Backbone interact. energy: 1.670 local terms energy: -127.820208 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -492.281094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.281094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.348766 (E_RNA) where: Base-Base interactions energy: -370.035 where: short stacking energy: -130.935 Base-Backbone interact. energy: -0.221 local terms energy: -124.092415 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -605.864866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.864866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.042941 (E_RNA) where: Base-Base interactions energy: -447.323 where: short stacking energy: -169.910 Base-Backbone interact. energy: -0.001 local terms energy: -162.503023 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.784 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -603.879203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.879203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.148012 (E_RNA) where: Base-Base interactions energy: -442.951 where: short stacking energy: -172.332 Base-Backbone interact. energy: -0.003 local terms energy: -161.194233 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -47.786 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: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -590.516612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.516612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.854849 (E_RNA) where: Base-Base interactions energy: -434.726 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.001 local terms energy: -156.126942 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -48.968 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: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -584.607099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.607099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.707291 (E_RNA) where: Base-Base interactions energy: -438.128 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.003 local terms energy: -146.576248 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -552.572810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.572810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.848800 (E_RNA) where: Base-Base interactions energy: -409.942 where: short stacking energy: -148.980 Base-Backbone interact. energy: -1.434 local terms energy: -141.472603 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -42.273 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: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -538.712166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.712166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.134748 (E_RNA) where: Base-Base interactions energy: -400.164 where: short stacking energy: -139.582 Base-Backbone interact. energy: -0.538 local terms energy: -138.432496 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -525.393771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.393771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.311085 (E_RNA) where: Base-Base interactions energy: -398.301 where: short stacking energy: -144.364 Base-Backbone interact. energy: 3.904 local terms energy: -131.913972 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -516.231004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.231004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.729496 (E_RNA) where: Base-Base interactions energy: -372.578 where: short stacking energy: -138.969 Base-Backbone interact. energy: -0.518 local terms energy: -144.632608 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -38.056 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: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -496.661342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.661342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.192664 (E_RNA) where: Base-Base interactions energy: -367.702 where: short stacking energy: -134.882 Base-Backbone interact. energy: 2.649 local terms energy: -134.139355 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -500.141798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.141798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.103389 (E_RNA) where: Base-Base interactions energy: -373.035 where: short stacking energy: -135.614 Base-Backbone interact. energy: 0.282 local terms energy: -128.351073 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -608.621343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.621343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.751733 (E_RNA) where: Base-Base interactions energy: -443.891 where: short stacking energy: -170.507 Base-Backbone interact. energy: -0.575 local terms energy: -164.339886 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -597.104748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.104748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.263414 (E_RNA) where: Base-Base interactions energy: -435.322 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.000 local terms energy: -161.941028 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -51.127 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: 445 Temperature: 1.000000 Total energy: -586.323286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.323286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.720036 (E_RNA) where: Base-Base interactions energy: -427.417 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.041 local terms energy: -159.261669 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -578.178167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.178167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.388893 (E_RNA) where: Base-Base interactions energy: -429.999 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.001 local terms energy: -148.388917 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -47.555 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: 445 Temperature: 1.100000 Total energy: -543.443623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.443623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.823525 (E_RNA) where: Base-Base interactions energy: -403.780 where: short stacking energy: -147.951 Base-Backbone interact. energy: -0.886 local terms energy: -140.157754 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -42.140 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: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -531.006807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.006807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.753953 (E_RNA) where: Base-Base interactions energy: -387.227 where: short stacking energy: -141.226 Base-Backbone interact. energy: -1.123 local terms energy: -143.403225 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -38.650 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: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -539.255995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.255995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.669838 (E_RNA) where: Base-Base interactions energy: -399.162 where: short stacking energy: -148.724 Base-Backbone interact. energy: -0.381 local terms energy: -140.127393 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -39.471 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: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -512.106551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.106551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.895706 (E_RNA) where: Base-Base interactions energy: -391.365 where: short stacking energy: -145.047 Base-Backbone interact. energy: -0.336 local terms energy: -121.195065 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -509.486074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.486074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.776656 (E_RNA) where: Base-Base interactions energy: -386.252 where: short stacking energy: -137.987 Base-Backbone interact. energy: -0.740 local terms energy: -122.784147 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -37.505 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: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -473.528868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.528868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.629337 (E_RNA) where: Base-Base interactions energy: -357.952 where: short stacking energy: -127.338 Base-Backbone interact. energy: -0.496 local terms energy: -116.180732 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -607.351984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.351984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.359651 (E_RNA) where: Base-Base interactions energy: -448.998 where: short stacking energy: -171.141 Base-Backbone interact. energy: -0.001 local terms energy: -159.447978 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -585.376521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.376521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.414590 (E_RNA) where: Base-Base interactions energy: -437.264 where: short stacking energy: -164.838 Base-Backbone interact. energy: -0.002 local terms energy: -148.149304 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -48.256 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: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -588.855119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.855119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.481722 (E_RNA) where: Base-Base interactions energy: -441.780 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.002 local terms energy: -147.700209 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -49.799 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: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -599.467754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.467754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.532542 (E_RNA) where: Base-Base interactions energy: -439.226 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.005 local terms energy: -160.301501 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -49.674 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: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -536.565132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.565132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.901776 (E_RNA) where: Base-Base interactions energy: -399.151 where: short stacking energy: -144.728 Base-Backbone interact. energy: 0.788 local terms energy: -138.538926 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -37.470 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: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -539.567663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.567663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.116689 (E_RNA) where: Base-Base interactions energy: -404.654 where: short stacking energy: -142.412 Base-Backbone interact. energy: -0.945 local terms energy: -134.517485 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -37.286 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: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -530.713166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.713166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.025272 (E_RNA) where: Base-Base interactions energy: -400.001 where: short stacking energy: -145.810 Base-Backbone interact. energy: 1.453 local terms energy: -132.478125 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -37.852 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: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -521.704148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.704148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.340618 (E_RNA) where: Base-Base interactions energy: -396.630 where: short stacking energy: -141.001 Base-Backbone interact. energy: -0.599 local terms energy: -125.111602 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -501.881378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.881378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.731447 (E_RNA) where: Base-Base interactions energy: -386.540 where: short stacking energy: -137.480 Base-Backbone interact. energy: 0.958 local terms energy: -117.149592 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -481.135310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.135310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.949632 (E_RNA) where: Base-Base interactions energy: -358.738 where: short stacking energy: -125.324 Base-Backbone interact. energy: -0.597 local terms energy: -124.614220 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -618.995025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.995025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.329394 (E_RNA) where: Base-Base interactions energy: -448.346 where: short stacking energy: -173.160 Base-Backbone interact. energy: -0.002 local terms energy: -171.077363 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -600.100410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.100410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.169803 (E_RNA) where: Base-Base interactions energy: -440.713 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.291 local terms energy: -159.165902 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -595.154057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.154057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.250971 (E_RNA) where: Base-Base interactions energy: -438.077 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.001 local terms energy: -157.172801 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -547.339295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.339295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.748560 (E_RNA) where: Base-Base interactions energy: -402.182 where: short stacking energy: -138.398 Base-Backbone interact. energy: -0.541 local terms energy: -146.026224 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -573.857597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.857597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.689039 (E_RNA) where: Base-Base interactions energy: -423.874 where: short stacking energy: -157.103 Base-Backbone interact. energy: -0.494 local terms energy: -150.320373 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -49.103 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: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -545.081431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.081431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.561528 (E_RNA) where: Base-Base interactions energy: -405.864 where: short stacking energy: -146.679 Base-Backbone interact. energy: -0.066 local terms energy: -139.630652 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -525.867095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.867095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.442383 (E_RNA) where: Base-Base interactions energy: -383.684 where: short stacking energy: -142.617 Base-Backbone interact. energy: -0.746 local terms energy: -142.012501 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -39.402 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: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -513.822124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.822124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.147282 (E_RNA) where: Base-Base interactions energy: -380.252 where: short stacking energy: -139.137 Base-Backbone interact. energy: -0.339 local terms energy: -134.556326 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -506.408424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.408424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.747163 (E_RNA) where: Base-Base interactions energy: -370.812 where: short stacking energy: -138.966 Base-Backbone interact. energy: -0.917 local terms energy: -139.019070 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -507.637937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.637937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.103589 (E_RNA) where: Base-Base interactions energy: -378.035 where: short stacking energy: -139.614 Base-Backbone interact. energy: -0.066 local terms energy: -131.002797 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -612.846734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.846734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.030731 (E_RNA) where: Base-Base interactions energy: -454.100 where: short stacking energy: -175.621 Base-Backbone interact. energy: -0.000 local terms energy: -159.956384 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -606.839273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.839273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.849056 (E_RNA) where: Base-Base interactions energy: -448.146 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.123 local terms energy: -158.580422 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -596.839162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.839162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.261247 (E_RNA) where: Base-Base interactions energy: -440.508 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.000 local terms energy: -156.753166 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -553.706309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.706309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.302723 (E_RNA) where: Base-Base interactions energy: -402.383 where: short stacking energy: -148.555 Base-Backbone interact. energy: -0.664 local terms energy: -151.256234 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -42.309 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: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -583.328939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.328939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.733340 (E_RNA) where: Base-Base interactions energy: -433.466 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.007 local terms energy: -150.260135 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -526.148338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.148338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.946687 (E_RNA) where: Base-Base interactions energy: -389.329 where: short stacking energy: -138.760 Base-Backbone interact. energy: -0.201 local terms energy: -137.417062 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -512.490004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.490004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.247183 (E_RNA) where: Base-Base interactions energy: -382.643 where: short stacking energy: -139.862 Base-Backbone interact. energy: 4.279 local terms energy: -135.883937 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -528.385219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.385219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.327765 (E_RNA) where: Base-Base interactions energy: -399.118 where: short stacking energy: -148.367 Base-Backbone interact. energy: 1.263 local terms energy: -133.473262 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -507.865942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.865942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.441654 (E_RNA) where: Base-Base interactions energy: -377.899 where: short stacking energy: -137.440 Base-Backbone interact. energy: -0.944 local terms energy: -130.598510 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -38.230 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: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -493.841098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.841098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.048192 (E_RNA) where: Base-Base interactions energy: -363.356 where: short stacking energy: -129.322 Base-Backbone interact. energy: -1.004 local terms energy: -132.688400 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -613.319185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.319185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.528448 (E_RNA) where: Base-Base interactions energy: -438.281 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.000 local terms energy: -175.247243 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -51.544 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: 449 Temperature: 0.950000 Total energy: -609.199766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.199766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.368414 (E_RNA) where: Base-Base interactions energy: -436.910 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.001 local terms energy: -172.457931 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -51.644 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: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -599.464961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.464961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.517542 (E_RNA) where: Base-Base interactions energy: -441.722 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.588 local terms energy: -157.208163 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -47.258 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: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -586.170571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.170571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.597472 (E_RNA) where: Base-Base interactions energy: -427.205 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.003 local terms energy: -159.388783 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -51.472 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: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -546.523395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.523395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.056510 (E_RNA) where: Base-Base interactions energy: -393.409 where: short stacking energy: -145.268 Base-Backbone interact. energy: -0.206 local terms energy: -154.441818 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -530.809026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.809026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.831177 (E_RNA) where: Base-Base interactions energy: -399.606 where: short stacking energy: -146.516 Base-Backbone interact. energy: 0.694 local terms energy: -132.919175 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -520.694415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.694415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.490793 (E_RNA) where: Base-Base interactions energy: -390.055 where: short stacking energy: -138.491 Base-Backbone interact. energy: -0.063 local terms energy: -131.373029 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -519.284344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.284344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.605152 (E_RNA) where: Base-Base interactions energy: -390.927 where: short stacking energy: -140.958 Base-Backbone interact. energy: 0.730 local terms energy: -133.407756 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 4.321 (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: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -508.063510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.063510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.771992 (E_RNA) where: Base-Base interactions energy: -379.936 where: short stacking energy: -132.803 Base-Backbone interact. energy: 0.652 local terms energy: -129.487900 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -40.394 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: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -481.146308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.146308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.878502 (E_RNA) where: Base-Base interactions energy: -347.921 where: short stacking energy: -123.381 Base-Backbone interact. energy: -1.035 local terms energy: -133.923145 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -610.896964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.896964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.991187 (E_RNA) where: Base-Base interactions energy: -443.262 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.001 local terms energy: -167.728641 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -49.956 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: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -609.985816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.985816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.140588 (E_RNA) where: Base-Base interactions energy: -440.890 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.000 local terms energy: -169.250557 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -49.760 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: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -594.059097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.059097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.704397 (E_RNA) where: Base-Base interactions energy: -443.233 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.001 local terms energy: -151.470676 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -49.781 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: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -595.462832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.462832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.940867 (E_RNA) where: Base-Base interactions energy: -435.954 where: short stacking energy: -167.001 Base-Backbone interact. energy: -0.123 local terms energy: -159.863811 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -537.511729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.511729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.019585 (E_RNA) where: Base-Base interactions energy: -398.529 where: short stacking energy: -145.099 Base-Backbone interact. energy: -0.964 local terms energy: -141.526366 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -530.921392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.921392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.367550 (E_RNA) where: Base-Base interactions energy: -397.648 where: short stacking energy: -141.676 Base-Backbone interact. energy: -1.177 local terms energy: -132.542056 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -529.454983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.454983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.156504 (E_RNA) where: Base-Base interactions energy: -399.408 where: short stacking energy: -144.470 Base-Backbone interact. energy: -0.577 local terms energy: -130.171539 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -520.431262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.431262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.911952 (E_RNA) where: Base-Base interactions energy: -389.356 where: short stacking energy: -141.585 Base-Backbone interact. energy: 2.783 local terms energy: -134.338908 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -520.129697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.129697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.829170 (E_RNA) where: Base-Base interactions energy: -391.818 where: short stacking energy: -140.407 Base-Backbone interact. energy: 2.294 local terms energy: -131.305482 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -481.961014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.961014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.094132 (E_RNA) where: Base-Base interactions energy: -353.098 where: short stacking energy: -122.770 Base-Backbone interact. energy: 0.770 local terms energy: -130.766575 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -36.886 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: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -607.179845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.179845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.472283 (E_RNA) where: Base-Base interactions energy: -438.514 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.000 local terms energy: -168.957955 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -50.343 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: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -595.412929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.412929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.481647 (E_RNA) where: Base-Base interactions energy: -433.393 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.005 local terms energy: -162.084289 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -600.232790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.232790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.371227 (E_RNA) where: Base-Base interactions energy: -438.790 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.001 local terms energy: -161.581139 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -50.010 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: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -588.505504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.505504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.783505 (E_RNA) where: Base-Base interactions energy: -431.761 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.002 local terms energy: -157.020531 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -526.742529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.742529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.055495 (E_RNA) where: Base-Base interactions energy: -391.019 where: short stacking energy: -142.122 Base-Backbone interact. energy: -1.018 local terms energy: -136.018561 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -516.002552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.002552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.534394 (E_RNA) where: Base-Base interactions energy: -391.999 where: short stacking energy: -145.793 Base-Backbone interact. energy: 1.515 local terms energy: -126.050380 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -530.286510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.286510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.725838 (E_RNA) where: Base-Base interactions energy: -407.244 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.382 local terms energy: -123.099355 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -529.852876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.852876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.361622 (E_RNA) where: Base-Base interactions energy: -390.152 where: short stacking energy: -141.440 Base-Backbone interact. energy: -1.994 local terms energy: -141.215600 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 3.509 (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: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -500.039217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.039217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.523039 (E_RNA) where: Base-Base interactions energy: -377.075 where: short stacking energy: -134.757 Base-Backbone interact. energy: 3.683 local terms energy: -127.131049 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -474.718367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.718367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.488682 (E_RNA) where: Base-Base interactions energy: -355.899 where: short stacking energy: -132.222 Base-Backbone interact. energy: -1.066 local terms energy: -118.523478 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -606.663006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.663006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.878839 (E_RNA) where: Base-Base interactions energy: -453.480 where: short stacking energy: -174.612 Base-Backbone interact. energy: -0.162 local terms energy: -153.237332 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -606.119101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.119101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.210012 (E_RNA) where: Base-Base interactions energy: -440.312 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.000 local terms energy: -165.950755 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -589.698162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.698162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.026945 (E_RNA) where: Base-Base interactions energy: -425.833 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.001 local terms energy: -164.193473 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -49.266 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: 452 Temperature: 1.050000 Total energy: -599.461301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.461301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.596449 (E_RNA) where: Base-Base interactions energy: -437.453 where: short stacking energy: -169.369 Base-Backbone interact. energy: -0.003 local terms energy: -162.140627 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -51.713 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: 452 Temperature: 1.100000 Total energy: -533.746249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.746249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.121978 (E_RNA) where: Base-Base interactions energy: -408.926 where: short stacking energy: -147.352 Base-Backbone interact. energy: -0.146 local terms energy: -125.049644 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -36.853 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: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -533.537727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.537727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.096053 (E_RNA) where: Base-Base interactions energy: -404.933 where: short stacking energy: -152.488 Base-Backbone interact. energy: -0.387 local terms energy: -128.776569 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -20.256 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: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -528.625896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.625896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.629787 (E_RNA) where: Base-Base interactions energy: -401.815 where: short stacking energy: -148.157 Base-Backbone interact. energy: 1.301 local terms energy: -129.115130 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -514.059312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.059312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.230621 (E_RNA) where: Base-Base interactions energy: -366.655 where: short stacking energy: -129.384 Base-Backbone interact. energy: -2.857 local terms energy: -145.719056 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -498.501650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.501650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.146626 (E_RNA) where: Base-Base interactions energy: -377.077 where: short stacking energy: -138.585 Base-Backbone interact. energy: 3.247 local terms energy: -125.317323 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -484.561541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.561541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.144999 (E_RNA) where: Base-Base interactions energy: -359.321 where: short stacking energy: -130.733 Base-Backbone interact. energy: -0.829 local terms energy: -125.994973 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -608.391216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.391216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.529127 (E_RNA) where: Base-Base interactions energy: -436.532 where: short stacking energy: -168.189 Base-Backbone interact. energy: -0.575 local terms energy: -171.421618 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -51.648 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: 453 Temperature: 0.950000 Total energy: -604.939149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.939149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.032186 (E_RNA) where: Base-Base interactions energy: -446.028 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.001 local terms energy: -159.003356 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -51.685 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: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -590.910708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.910708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.370106 (E_RNA) where: Base-Base interactions energy: -429.214 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.239 local terms energy: -162.652523 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -592.471128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.471128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.760630 (E_RNA) where: Base-Base interactions energy: -439.414 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.001 local terms energy: -153.345767 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -48.410 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: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -539.170630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.170630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.523546 (E_RNA) where: Base-Base interactions energy: -403.164 where: short stacking energy: -145.595 Base-Backbone interact. energy: 0.661 local terms energy: -137.020304 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -530.569557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.569557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.753618 (E_RNA) where: Base-Base interactions energy: -383.799 where: short stacking energy: -135.854 Base-Backbone interact. energy: -0.941 local terms energy: -147.014043 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -522.144799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.144799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.873530 (E_RNA) where: Base-Base interactions energy: -393.095 where: short stacking energy: -140.822 Base-Backbone interact. energy: 0.926 local terms energy: -130.704083 where: bonds (distance) C4'-P energy: -10.006 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -513.610335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.610335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.039871 (E_RNA) where: Base-Base interactions energy: -384.588 where: short stacking energy: -133.087 Base-Backbone interact. energy: -0.302 local terms energy: -132.150366 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -511.367840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.367840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.048438 (E_RNA) where: Base-Base interactions energy: -370.910 where: short stacking energy: -137.251 Base-Backbone interact. energy: 2.621 local terms energy: -143.759418 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -38.206 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: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -466.580615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.580615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.036102 (E_RNA) where: Base-Base interactions energy: -358.434 where: short stacking energy: -138.433 Base-Backbone interact. energy: 4.622 local terms energy: -121.224532 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -616.068058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.068058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.312261 (E_RNA) where: Base-Base interactions energy: -450.314 where: short stacking energy: -175.589 Base-Backbone interact. energy: -0.001 local terms energy: -165.996987 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -603.358944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.358944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.587540 (E_RNA) where: Base-Base interactions energy: -434.616 where: short stacking energy: -168.096 Base-Backbone interact. energy: -0.001 local terms energy: -169.252277 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -599.219763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.219763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.363770 (E_RNA) where: Base-Base interactions energy: -435.701 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.000 local terms energy: -163.662531 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -597.713225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.713225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.026146 (E_RNA) where: Base-Base interactions energy: -438.991 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.124 local terms energy: -159.012480 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -546.705894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.705894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.318918 (E_RNA) where: Base-Base interactions energy: -403.303 where: short stacking energy: -146.363 Base-Backbone interact. energy: 0.997 local terms energy: -145.012456 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -534.098035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.098035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.829096 (E_RNA) where: Base-Base interactions energy: -392.365 where: short stacking energy: -148.475 Base-Backbone interact. energy: 2.109 local terms energy: -144.572846 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -520.957350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.957350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.835289 (E_RNA) where: Base-Base interactions energy: -385.627 where: short stacking energy: -133.284 Base-Backbone interact. energy: -0.180 local terms energy: -136.029046 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -508.126798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.126798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.731912 (E_RNA) where: Base-Base interactions energy: -381.535 where: short stacking energy: -130.823 Base-Backbone interact. energy: -0.963 local terms energy: -126.234407 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -34.375 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: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -492.397453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.397453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.880290 (E_RNA) where: Base-Base interactions energy: -366.838 where: short stacking energy: -132.704 Base-Backbone interact. energy: 0.033 local terms energy: -126.075537 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -35.289 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: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -483.187257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.187257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.323326 (E_RNA) where: Base-Base interactions energy: -360.252 where: short stacking energy: -119.046 Base-Backbone interact. energy: 1.307 local terms energy: -126.940752 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -612.384035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.384035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.545966 (E_RNA) where: Base-Base interactions energy: -444.912 where: short stacking energy: -170.279 Base-Backbone interact. energy: -0.006 local terms energy: -167.732457 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -600.294945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.294945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.610899 (E_RNA) where: Base-Base interactions energy: -448.464 where: short stacking energy: -169.909 Base-Backbone interact. energy: -0.000 local terms energy: -152.146719 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -595.809337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.809337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.158933 (E_RNA) where: Base-Base interactions energy: -435.202 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.051 local terms energy: -160.910063 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -591.507697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.507697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.882149 (E_RNA) where: Base-Base interactions energy: -428.502 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.280 local terms energy: -163.099678 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -541.014160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.014160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.447073 (E_RNA) where: Base-Base interactions energy: -407.462 where: short stacking energy: -149.254 Base-Backbone interact. energy: 1.723 local terms energy: -135.708071 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -37.854 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: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -533.292535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.292535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.799150 (E_RNA) where: Base-Base interactions energy: -403.049 where: short stacking energy: -148.624 Base-Backbone interact. energy: -1.803 local terms energy: -128.947785 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -37.186 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: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -524.098849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.098849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.154782 (E_RNA) where: Base-Base interactions energy: -390.711 where: short stacking energy: -145.298 Base-Backbone interact. energy: 0.103 local terms energy: -134.546262 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -517.023980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.023980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.721587 (E_RNA) where: Base-Base interactions energy: -392.111 where: short stacking energy: -143.125 Base-Backbone interact. energy: 0.587 local terms energy: -127.197403 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -501.618619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.618619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.222868 (E_RNA) where: Base-Base interactions energy: -376.768 where: short stacking energy: -132.248 Base-Backbone interact. energy: 1.973 local terms energy: -131.428100 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -484.622985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.622985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.262602 (E_RNA) where: Base-Base interactions energy: -362.670 where: short stacking energy: -136.432 Base-Backbone interact. energy: -0.784 local terms energy: -121.808303 where: bonds (distance) C4'-P energy: -10.842 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -611.093150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.093150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.446428 (E_RNA) where: Base-Base interactions energy: -450.693 where: short stacking energy: -172.417 Base-Backbone interact. energy: -0.001 local terms energy: -160.752582 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -608.892857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.892857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.940402 (E_RNA) where: Base-Base interactions energy: -448.764 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.001 local terms energy: -160.175313 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -49.974 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: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -596.842783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.842783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.078974 (E_RNA) where: Base-Base interactions energy: -434.056 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.001 local terms energy: -163.021605 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -591.846723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.846723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.235341 (E_RNA) where: Base-Base interactions energy: -439.965 where: short stacking energy: -168.090 Base-Backbone interact. energy: -0.001 local terms energy: -152.269481 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -49.312 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: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -548.518988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.518988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.205438 (E_RNA) where: Base-Base interactions energy: -402.891 where: short stacking energy: -148.477 Base-Backbone interact. energy: -1.157 local terms energy: -145.156967 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -42.565 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: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -547.109761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.109761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.556702 (E_RNA) where: Base-Base interactions energy: -404.282 where: short stacking energy: -146.179 Base-Backbone interact. energy: 2.372 local terms energy: -145.646515 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -42.199 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: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -515.862870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.862870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.405372 (E_RNA) where: Base-Base interactions energy: -383.839 where: short stacking energy: -121.613 Base-Backbone interact. energy: -0.239 local terms energy: -132.326559 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -37.972 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: 456 Temperature: 1.250000 Total energy: -532.083803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.083803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.957992 (E_RNA) where: Base-Base interactions energy: -390.665 where: short stacking energy: -141.542 Base-Backbone interact. energy: -1.580 local terms energy: -140.712981 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -499.798137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.798137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.464724 (E_RNA) where: Base-Base interactions energy: -374.953 where: short stacking energy: -137.741 Base-Backbone interact. energy: -0.094 local terms energy: -125.417470 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -38.214 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: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -483.002167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.002167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.453112 (E_RNA) where: Base-Base interactions energy: -368.788 where: short stacking energy: -133.639 Base-Backbone interact. energy: 2.404 local terms energy: -120.069158 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -611.446561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.446561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.552722 (E_RNA) where: Base-Base interactions energy: -442.405 where: short stacking energy: -170.202 Base-Backbone interact. energy: -0.001 local terms energy: -169.146741 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -52.982 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -604.414286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.414286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.931738 (E_RNA) where: Base-Base interactions energy: -437.895 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.003 local terms energy: -167.122429 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -585.066371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.066371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.281070 (E_RNA) where: Base-Base interactions energy: -432.976 where: short stacking energy: -161.688 Base-Backbone interact. energy: -0.015 local terms energy: -152.290032 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -599.670211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.670211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.795597 (E_RNA) where: Base-Base interactions energy: -433.354 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.004 local terms energy: -166.859254 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -533.860576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.860576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.200442 (E_RNA) where: Base-Base interactions energy: -392.647 where: short stacking energy: -137.992 Base-Backbone interact. energy: -1.161 local terms energy: -141.392648 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -524.731697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.731697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.287431 (E_RNA) where: Base-Base interactions energy: -396.374 where: short stacking energy: -145.735 Base-Backbone interact. energy: 2.804 local terms energy: -131.716792 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -531.789129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.789129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.106603 (E_RNA) where: Base-Base interactions energy: -393.158 where: short stacking energy: -139.271 Base-Backbone interact. energy: 0.049 local terms energy: -138.997814 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -521.483661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.483661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.304339 (E_RNA) where: Base-Base interactions energy: -389.768 where: short stacking energy: -146.734 Base-Backbone interact. energy: -0.937 local terms energy: -131.599752 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -500.557004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.557004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.852659 (E_RNA) where: Base-Base interactions energy: -381.184 where: short stacking energy: -143.952 Base-Backbone interact. energy: 0.754 local terms energy: -121.422861 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 1.296 (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: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -478.913687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.913687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.206378 (E_RNA) where: Base-Base interactions energy: -358.029 where: short stacking energy: -133.345 Base-Backbone interact. energy: -0.206 local terms energy: -122.971010 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) out arg RESULTS//1/ID_590-fab1b1b6_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -610.560885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.560885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.897487 (E_RNA) where: Base-Base interactions energy: -449.479 where: short stacking energy: -176.275 Base-Backbone interact. energy: -0.000 local terms energy: -161.417926 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -48.695 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: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -609.797824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.797824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.339521 (E_RNA) where: Base-Base interactions energy: -440.525 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.002 local terms energy: -169.812372 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -52.731 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -595.964436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.964436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.060360 (E_RNA) where: Base-Base interactions energy: -436.891 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.041 local terms energy: -159.128839 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -47.225 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: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -586.539003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.539003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.125762 (E_RNA) where: Base-Base interactions energy: -431.460 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.011 local terms energy: -155.653960 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -540.569184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.569184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.309330 (E_RNA) where: Base-Base interactions energy: -405.312 where: short stacking energy: -145.592 Base-Backbone interact. energy: -0.488 local terms energy: -135.508984 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -540.602213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.602213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.457855 (E_RNA) where: Base-Base interactions energy: -400.973 where: short stacking energy: -145.600 Base-Backbone interact. energy: 0.211 local terms energy: -141.696584 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -38.410 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: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -528.424150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.424150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.365164 (E_RNA) where: Base-Base interactions energy: -394.617 where: short stacking energy: -149.450 Base-Backbone interact. energy: -0.144 local terms energy: -134.604300 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -513.182018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.182018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.851599 (E_RNA) where: Base-Base interactions energy: -388.434 where: short stacking energy: -146.229 Base-Backbone interact. energy: 1.372 local terms energy: -128.094328 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -502.684124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.684124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.450085 (E_RNA) where: Base-Base interactions energy: -380.367 where: short stacking energy: -138.271 Base-Backbone interact. energy: -0.660 local terms energy: -122.422522 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -486.755559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.755559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.622209 (E_RNA) where: Base-Base interactions energy: -376.144 where: short stacking energy: -144.483 Base-Backbone interact. energy: 1.204 local terms energy: -115.682817 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE